tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C131H172F3N23O23S6 — CID 158772572

About tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 158772572) has the molecular formula C131H172F3N23O23S6 and a molecular weight of 2686.35 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 158772572
• Molecular Formula: C131H172F3N23O23S6
• Molecular Weight: 2686.35 g/mol
• Exact Mass: 2684.13
• IUPAC Name: tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1.CC(C)c1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1.CC(C)c1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)n1.CCc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)cc4)cs3)CC2)nc1.COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1.CS(=O)c1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
• InChI: InChI=1S/C23H25N7OS.C23H28N4O4S.2C22H30FN3O4S.C21H29N5O6S.C20H30FNO4S/c1-2-17-13-24-23(25-14-17)29-10-7-18(8-11-29)22-27-19(16-32-22)15-31-21-5-3-20(4-6-21)30-12-9-26-28-30;1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29;1-14(2)21-24-22(30-25-21)26-8-6-15(7-9-26)19-10-17(19)13-29-12-16-4-5-18(11-20(16)23)31(3,27)28;1-14(2)21-24-22(30-25-21)26-8-6-16(7-9-26)18-11-17(18)13-29-12-15-4-5-20(19(23)10-15)31(3,27)28;1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29;1-20(2,3)26-19(23)22-11-9-15(10-12-22)6-5-13-25-16-7-8-18(27(4)24)17(21)14-16/h3-6,9,12-14,16,18H,2,7-8,10-11,15H2,1H3;4-9,14,16-17H,10-13,15H2,1-3H3;4-5,11,14-15,17,19H,6-10,12-13H2,1-3H3;4-5,10,14,16-18H,6-9,11-13H2,1-3H3;6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25);7-8,14-15H,5-6,9-13H2,1-4H3/t;;17-,19+;17-,18+;;/m..00../s1
• InChIKey: IQBGAZHHPUFYMV-FOJOOHQKSA-N
• XLogP: 22.70
• TPSA: 540.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 45
• Rotatable Bonds: 43
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2686.35
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 158772572) is tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1.CC(C)c1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)n1.CC(C)c1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)n1.CCc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)cc4)cs3)CC2)nc1.COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1.CS(=O)c1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F.

What is the InChIKey of tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is IQBGAZHHPUFYMV-FOJOOHQKSA-N. The full InChI is InChI=1S/C23H25N7OS.C23H28N4O4S.2C22H30FN3O4S.C21H29N5O6S.C20H30FNO4S/c1-2-17-13-24-23(25-14-17)29-10-7-18(8-11-29)22-27-19(16-32-22)15-31-21-5-3-20(4-6-21)30-12-9-26-28-30;1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29;1-14(2)21-24-22(30-25-21)26-8-6-15(7-9-26)19-10-17(19)13-29-12-16-4-5-18(11-20(16)23)31(3,27)28;1-14(2)21-24-22(30-25-21)26-8-6-16(7-9-26)18-11-17(18)13-29-12-15-4-5-20(19(23)10-15)31(3,27)28;1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29;1-20(2,3)26-19(23)22-11-9-15(10-12-22)6-5-13-25-16-7-8-18(27(4)24)17(21)14-16/h3-6,9,12-14,16,18H,2,7-8,10-11,15H2,1H3;4-9,14,16-17H,10-13,15H2,1-3H3;4-5,11,14-15,17,19H,6-10,12-13H2,1-3H3;4-5,10,14,16-18H,6-9,11-13H2,1-3H3;6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25);7-8,14-15H,5-6,9-13H2,1-4H3/t;;17-,19+;17-,18+;;/m..00../s1.

What are the key properties of tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 2686.35 g/mol, XLogP of 22.70, 43 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 158772572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).