bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride

C138H179Cl6F14N25O21 — CID 161111966

About bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride

bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride (PubChem CID 161111966) has the molecular formula C138H179Cl6F14N25O21 and a molecular weight of 3002.79 g/mol. Its IUPAC name is bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride.

Molecular Properties

• Compound Name: bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride
• PubChem CID: 161111966
• Molecular Formula: C138H179Cl6F14N25O21
• Molecular Weight: 3002.79 g/mol
• Exact Mass: 2998.16
• IUPAC Name: bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride
• SMILES: CC.CC(C)(C)OC(=O)N1CCC(=O)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(N)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(N)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(NCc2ccccc2)C(F)(F)C1.COCOc1ccc(Cl)c(-c2nc(Cl)c(C)c(-c3c(C)noc3C)n2)c1.COCOc1ccc(Cl)c(-c2nc(NC3CCN(C(=O)OC(C)(C)C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1.Cc1noc(C)c1-c1nc(-c2cc(O)ccc2Cl)nc(NC2CCN(C)CC2(F)F)c1C.Cc1noc(C)c1-c1nc(-c2cc(O)ccc2Cl)nc(NC2CCNCC2(F)F)c1C.Cl
• InChI: InChI=1S/C28H34ClF2N5O5.C22H24ClF2N5O2.C21H22ClF2N5O2.C18H17Cl2N3O3.C17H24F2N2O2.2C10H18F2N2O2.C10H15F2NO3.C2H6.ClH/c1-15-23(22-16(2)35-41-17(22)3)33-25(19-12-18(39-14-38-7)8-9-20(19)29)34-24(15)32-21-10-11-36(13-28(21,30)31)26(37)40-27(4,5)6;1-11-19(18-12(2)29-32-13(18)3)27-21(15-9-14(31)5-6-16(15)23)28-20(11)26-17-7-8-30(4)10-22(17,24)25;1-10-18(17-11(2)29-31-12(17)3)27-20(14-8-13(30)4-5-15(14)22)28-19(10)26-16-6-7-25-9-21(16,23)24;1-9-16(15-10(2)23-26-11(15)3)21-18(22-17(9)20)13-7-12(25-8-24-4)5-6-14(13)19;1-16(2,3)23-15(22)21-10-9-14(17(18,19)12-21)20-11-13-7-5-4-6-8-13;2*1-9(2,3)16-8(15)14-5-4-7(13)10(11,12)6-14;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;1-2;/h8-9,12,21H,10-11,13-14H2,1-7H3,(H,32,33,34);5-6,9,17,31H,7-8,10H2,1-4H3,(H,26,27,28);4-5,8,16,25,30H,6-7,9H2,1-3H3,(H,26,27,28);5-7H,8H2,1-4H3;4-8,14,20H,9-12H2,1-3H3;2*7H,4-6,13H2,1-3H3;4-6H2,1-3H3;1-2H3;1H
• InChIKey: VHIUQXMTAUIXAS-UHFFFAOYSA-N
• XLogP: 30.64
• TPSA: 564.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 23
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3002.79
LogP ≤ 5	30.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride?

The IUPAC name of bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride (CID 161111966) is bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride.

What is the SMILES notation for bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride?

The canonical SMILES for bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride is CC.CC(C)(C)OC(=O)N1CCC(=O)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(N)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(N)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(NCc2ccccc2)C(F)(F)C1.COCOc1ccc(Cl)c(-c2nc(Cl)c(C)c(-c3c(C)noc3C)n2)c1.COCOc1ccc(Cl)c(-c2nc(NC3CCN(C(=O)OC(C)(C)C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1.Cc1noc(C)c1-c1nc(-c2cc(O)ccc2Cl)nc(NC2CCN(C)CC2(F)F)c1C.Cc1noc(C)c1-c1nc(-c2cc(O)ccc2Cl)nc(NC2CCNCC2(F)F)c1C.Cl.

What is the InChIKey of bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride?

The InChIKey is VHIUQXMTAUIXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF2N5O5.C22H24ClF2N5O2.C21H22ClF2N5O2.C18H17Cl2N3O3.C17H24F2N2O2.2C10H18F2N2O2.C10H15F2NO3.C2H6.ClH/c1-15-23(22-16(2)35-41-17(22)3)33-25(19-12-18(39-14-38-7)8-9-20(19)29)34-24(15)32-21-10-11-36(13-28(21,30)31)26(37)40-27(4,5)6;1-11-19(18-12(2)29-32-13(18)3)27-21(15-9-14(31)5-6-16(15)23)28-20(11)26-17-7-8-30(4)10-22(17,24)25;1-10-18(17-11(2)29-31-12(17)3)27-20(14-8-13(30)4-5-15(14)22)28-19(10)26-16-6-7-25-9-21(16,23)24;1-9-16(15-10(2)23-26-11(15)3)21-18(22-17(9)20)13-7-12(25-8-24-4)5-6-14(13)19;1-16(2,3)23-15(22)21-10-9-14(17(18,19)12-21)20-11-13-7-5-4-6-8-13;2*1-9(2,3)16-8(15)14-5-4-7(13)10(11,12)6-14;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;1-2;/h8-9,12,21H,10-11,13-14H2,1-7H3,(H,32,33,34);5-6,9,17,31H,7-8,10H2,1-4H3,(H,26,27,28);4-5,8,16,25,30H,6-7,9H2,1-3H3,(H,26,27,28);5-7H,8H2,1-4H3;4-8,14,20H,9-12H2,1-3H3;2*7H,4-6,13H2,1-3H3;4-6H2,1-3H3;1-2H3;1H.

What are the key properties of bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride?

bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride has a molecular weight of 3002.79 g/mol, XLogP of 30.64, 23 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate);tert-butyl 4-(benzylamino)-3,3-difluoropiperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-oxopiperidine-1-carboxylate;4-[6-chloro-2-[2-chloro-5-(methoxymethoxy)phenyl]-5-methylpyrimidin-4-yl]-3,5-dimethyl-1,2-oxazole;4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;ethane;hydrochloride is sourced from PubChem (CID 161111966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).