tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine

C92H119Cl4F8N7O8 — CID 161340506

About tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine

tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine (PubChem CID 161340506) has the molecular formula C92H119Cl4F8N7O8 and a molecular weight of 1744.80 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine.

Molecular Properties

• Compound Name: tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine
• PubChem CID: 161340506
• Molecular Formula: C92H119Cl4F8N7O8
• Molecular Weight: 1744.80 g/mol
• Exact Mass: 1741.77
• IUPAC Name: tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine
• SMILES: CC(C)(C)OC(=O)N1CCCC1CO.CC1CC(CCC(=O)c2c[nH]c3cccc(Cl)c23)CC(F)(F)C1.CC1CC(CCC(=O)c2cn(CC3CCCC3)c3cccc(Cl)c23)CC(F)(F)C1.CC1CC(CCC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)CC(F)(F)C1.CC1CC(CN)CC(F)(F)C1.O=C(O)c1c[nH]c2cccc(Cl)c12
• InChI: InChI=1S/C24H30ClF2NO.C23H29ClF2N2O.C18H20ClF2NO.C10H19NO3.C9H6ClNO2.C8H15F2N/c1-16-11-18(13-24(26,27)12-16)9-10-22(29)19-15-28(14-17-5-2-3-6-17)21-8-4-7-20(25)23(19)21;1-15-10-16(12-23(25,26)11-15)7-8-21(29)18-14-28(13-17-4-3-9-27-17)20-6-2-5-19(24)22(18)20;1-11-7-12(9-18(20,21)8-11)5-6-16(23)13-10-22-15-4-2-3-14(19)17(13)15;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;10-6-2-1-3-7-8(6)5(4-11-7)9(12)13;1-6-2-7(5-11)4-8(9,10)3-6/h4,7-8,15-18H,2-3,5-6,9-14H2,1H3;2,5-6,14-17,27H,3-4,7-13H2,1H3;2-4,10-12,22H,5-9H2,1H3;8,12H,4-7H2,1-3H3;1-4,11H,(H,12,13);6-7H,2-5,11H2,1H3
• InChIKey: VMPGSWRFAHEJTP-UHFFFAOYSA-N
• XLogP: 25.37
• TPSA: 217.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1744.80
LogP ≤ 5	25.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine?

The IUPAC name of tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine (CID 161340506) is tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine.

What is the SMILES notation for tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine?

The canonical SMILES for tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine is CC(C)(C)OC(=O)N1CCCC1CO.CC1CC(CCC(=O)c2c[nH]c3cccc(Cl)c23)CC(F)(F)C1.CC1CC(CCC(=O)c2cn(CC3CCCC3)c3cccc(Cl)c23)CC(F)(F)C1.CC1CC(CCC(=O)c2cn(CC3CCCN3)c3cccc(Cl)c23)CC(F)(F)C1.CC1CC(CN)CC(F)(F)C1.O=C(O)c1c[nH]c2cccc(Cl)c12.

What is the InChIKey of tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine?

The InChIKey is VMPGSWRFAHEJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF2NO.C23H29ClF2N2O.C18H20ClF2NO.C10H19NO3.C9H6ClNO2.C8H15F2N/c1-16-11-18(13-24(26,27)12-16)9-10-22(29)19-15-28(14-17-5-2-3-6-17)21-8-4-7-20(25)23(19)21;1-15-10-16(12-23(25,26)11-15)7-8-21(29)18-14-28(13-17-4-3-9-27-17)20-6-2-5-19(24)22(18)20;1-11-7-12(9-18(20,21)8-11)5-6-16(23)13-10-22-15-4-2-3-14(19)17(13)15;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;10-6-2-1-3-7-8(6)5(4-11-7)9(12)13;1-6-2-7(5-11)4-8(9,10)3-6/h4,7-8,15-18H,2-3,5-6,9-14H2,1H3;2,5-6,14-17,27H,3-4,7-13H2,1H3;2-4,10-12,22H,5-9H2,1H3;8,12H,4-7H2,1-3H3;1-4,11H,(H,12,13);6-7H,2-5,11H2,1H3.

What are the key properties of tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine?

tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine has a molecular weight of 1744.80 g/mol, XLogP of 25.37, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-[4-chloro-1-(cyclopentylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;4-chloro-1H-indole-3-carboxylic acid;1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;(3,3-difluoro-5-methylcyclohexyl)methanamine is sourced from PubChem (CID 161340506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).