1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride

C127H168Cl6F12N12O20 — CID 162159901

About 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride

1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride (PubChem CID 162159901) has the molecular formula C127H168Cl6F12N12O20 and a molecular weight of 2623.50 g/mol. Its IUPAC name is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride
• PubChem CID: 162159901
• Molecular Formula: C127H168Cl6F12N12O20
• Molecular Weight: 2623.50 g/mol
• Exact Mass: 2619.04
• IUPAC Name: 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)C(F)(F)F)c2c(Cl)cccc21.CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)CCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc21.CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)O)c2c(Cl)cccc21.CC[C@@H]1CCCN1C(=O)OC(C)(C)C.CN1CCC[C@H]1Cn1cc(C(=O)CCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc21.Cl.NCC1(O)CCC(F)(F)CC1.O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F
• InChI: InChI=1S/C27H35ClF2N2O4.C23H29ClF2N2O2.C20H22ClF3N2O3.C19H23ClN2O4.C11H21NO2.C10H5ClF3NO.C10H19NO3.C7H13F2NO.ClH/c1-25(2,3)36-24(34)32-15-5-6-18(32)16-31-17-19(23-20(28)7-4-8-21(23)31)22(33)9-10-26(35)11-13-27(29,30)14-12-26;1-27-13-3-4-16(27)14-28-15-17(21-18(24)5-2-6-19(21)28)20(29)7-8-22(30)9-11-23(25,26)12-10-22;1-19(2,3)29-18(28)26-9-5-6-12(26)10-25-11-13(17(27)20(22,23)24)16-14(21)7-4-8-15(16)25;1-19(2,3)26-18(25)22-9-5-6-12(22)10-21-11-13(17(23)24)16-14(20)7-4-8-15(16)21;1-5-9-7-6-8-12(9)10(13)14-11(2,3)4;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;8-7(9)3-1-6(11,5-10)2-4-7;/h4,7-8,17-18,35H,5-6,9-16H2,1-3H3;2,5-6,15-16,30H,3-4,7-14H2,1H3;4,7-8,11-12H,5-6,9-10H2,1-3H3;4,7-8,11-12H,5-6,9-10H2,1-3H3,(H,23,24);9H,5-8H2,1-4H3;1-4,15H;8,12H,4-7H2,1-3H3;11H,1-5,10H2;1H/t18-;16-;2*12-;9-;;8-;;/m00001.0../s1
• InChIKey: BOPWZJCZMRODMU-VATMFKINSA-N
• XLogP: 30.77
• TPSA: 398.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2623.50
LogP ≤ 5	30.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride?

The IUPAC name of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride (CID 162159901) is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride.

What is the SMILES notation for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride?

The canonical SMILES for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride is CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)C(F)(F)F)c2c(Cl)cccc21.CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)CCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc21.CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)O)c2c(Cl)cccc21.CC[C@@H]1CCCN1C(=O)OC(C)(C)C.CN1CCC[C@H]1Cn1cc(C(=O)CCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc21.Cl.NCC1(O)CCC(F)(F)CC1.O=C(c1c[nH]c2cccc(Cl)c12)C(F)(F)F.

What is the InChIKey of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride?

The InChIKey is BOPWZJCZMRODMU-VATMFKINSA-N. The full InChI is InChI=1S/C27H35ClF2N2O4.C23H29ClF2N2O2.C20H22ClF3N2O3.C19H23ClN2O4.C11H21NO2.C10H5ClF3NO.C10H19NO3.C7H13F2NO.ClH/c1-25(2,3)36-24(34)32-15-5-6-18(32)16-31-17-19(23-20(28)7-4-8-21(23)31)22(33)9-10-26(35)11-13-27(29,30)14-12-26;1-27-13-3-4-16(27)14-28-15-17(21-18(24)5-2-6-19(21)28)20(29)7-8-22(30)9-11-23(25,26)12-10-22;1-19(2,3)29-18(28)26-9-5-6-12(26)10-25-11-13(17(27)20(22,23)24)16-14(21)7-4-8-15(16)25;1-19(2,3)26-18(25)22-9-5-6-12(22)10-21-11-13(17(23)24)16-14(20)7-4-8-15(16)21;1-5-9-7-6-8-12(9)10(13)14-11(2,3)4;11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;8-7(9)3-1-6(11,5-10)2-4-7;/h4,7-8,17-18,35H,5-6,9-16H2,1-3H3;2,5-6,15-16,30H,3-4,7-14H2,1H3;4,7-8,11-12H,5-6,9-10H2,1-3H3;4,7-8,11-12H,5-6,9-10H2,1-3H3,(H,23,24);9H,5-8H2,1-4H3;1-4,15H;8,12H,4-7H2,1-3H3;11H,1-5,10H2;1H/t18-;16-;2*12-;9-;;8-;;/m00001.0../s1.

What are the key properties of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride?

1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride has a molecular weight of 2623.50 g/mol, XLogP of 30.77, 22 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indole-3-carboxylic acid;1-[4-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;hydrochloride is sourced from PubChem (CID 162159901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).