1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride

C90H112Cl5F8N9O13 — CID 159203299

About 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride

1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride (PubChem CID 159203299) has the molecular formula C90H112Cl5F8N9O13 and a molecular weight of 1857.18 g/mol. Its IUPAC name is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride
• PubChem CID: 159203299
• Molecular Formula: C90H112Cl5F8N9O13
• Molecular Weight: 1857.18 g/mol
• Exact Mass: 1853.67
• IUPAC Name: 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CC(n2cc(C(=O)CCC3(O)CCC(F)(F)CC3)c3c(Cl)cccc32)C1.CC(C)(C)OC(=O)N1CC(n2cc(C(=O)O)c3c(Cl)cccc32)C1.CN1CC(n2cc(C(=O)CCC3(O)CCC(F)(F)CC3)c3c(Cl)cccc32)C1.Cl.NCC1(O)CCC(F)(F)CC1.O=C(CCC1(O)CCC(F)(F)CC1)c1cn(C2CNC2)c2cccc(Cl)c12
• InChI: InChI=1S/C25H31ClF2N2O4.C21H25ClF2N2O2.C20H23ClF2N2O2.C17H19ClN2O4.C7H13F2NO.ClH/c1-23(2,3)34-22(32)29-13-16(14-29)30-15-17(21-18(26)5-4-6-19(21)30)20(31)7-8-24(33)9-11-25(27,28)12-10-24;1-25-11-14(12-25)26-13-15(19-16(22)3-2-4-17(19)26)18(27)5-6-20(28)7-9-21(23,24)10-8-20;21-15-2-1-3-16-18(15)14(12-25(16)13-10-24-11-13)17(26)4-5-19(27)6-8-20(22,23)9-7-19;1-17(2,3)24-16(23)19-7-10(8-19)20-9-11(15(21)22)14-12(18)5-4-6-13(14)20;8-7(9)3-1-6(11,5-10)2-4-7;/h4-6,15-16,33H,7-14H2,1-3H3;2-4,13-14,28H,5-12H2,1H3;1-3,12-13,24,27H,4-11H2;4-6,9-10H,7-8H2,1-3H3,(H,21,22);11H,1-5,10H2;1H
• InChIKey: WDQXQVRXBPORTA-UHFFFAOYSA-N
• XLogP: 20.11
• TPSA: 289.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1857.18
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride (CID 159203299) is 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1CC(n2cc(C(=O)CCC3(O)CCC(F)(F)CC3)c3c(Cl)cccc32)C1.CC(C)(C)OC(=O)N1CC(n2cc(C(=O)O)c3c(Cl)cccc32)C1.CN1CC(n2cc(C(=O)CCC3(O)CCC(F)(F)CC3)c3c(Cl)cccc32)C1.Cl.NCC1(O)CCC(F)(F)CC1.O=C(CCC1(O)CCC(F)(F)CC1)c1cn(C2CNC2)c2cccc(Cl)c12.

What is the InChIKey of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride?

The InChIKey is WDQXQVRXBPORTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF2N2O4.C21H25ClF2N2O2.C20H23ClF2N2O2.C17H19ClN2O4.C7H13F2NO.ClH/c1-23(2,3)34-22(32)29-13-16(14-29)30-15-17(21-18(26)5-4-6-19(21)30)20(31)7-8-24(33)9-11-25(27,28)12-10-24;1-25-11-14(12-25)26-13-15(19-16(22)3-2-4-17(19)26)18(27)5-6-20(28)7-9-21(23,24)10-8-20;21-15-2-1-3-16-18(15)14(12-25(16)13-10-24-11-13)17(26)4-5-19(27)6-8-20(22,23)9-7-19;1-17(2,3)24-16(23)19-7-10(8-19)20-9-11(15(21)22)14-12(18)5-4-6-13(14)20;8-7(9)3-1-6(11,5-10)2-4-7;/h4-6,15-16,33H,7-14H2,1-3H3;2-4,13-14,28H,5-12H2,1H3;1-3,12-13,24,27H,4-11H2;4-6,9-10H,7-8H2,1-3H3,(H,21,22);11H,1-5,10H2;1H.

What are the key properties of 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride?

1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride has a molecular weight of 1857.18 g/mol, XLogP of 20.11, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluoro-1-hydroxycyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;1-[4-chloro-1-(1-methylazetidin-3-yl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 159203299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).