(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate

C109H101Cl8F12N9O14 — CID 158714514

About (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate

(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate (PubChem CID 158714514) has the molecular formula C109H101Cl8F12N9O14 and a molecular weight of 2272.66 g/mol. Its IUPAC name is (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate
• PubChem CID: 158714514
• Molecular Formula: C109H101Cl8F12N9O14
• Molecular Weight: 2272.66 g/mol
• Exact Mass: 2267.48
• IUPAC Name: (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate
• SMILES: CCOC(=O)C1[C@H]2CN(C(=O)c3ccc(Cl)c(C(=O)c4cc5c(C)cc(C(F)(F)F)cc5n4C)c3Cl)C[C@@H]12.CCOC(=O)CN1CCN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.COC(=O)[C@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)C[C@H]1C.Cc1cc(C(F)(F)F)cc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CCC(C4CCC4)CC3)c1Cl)n2C
• InChI: InChI=1S/C28H27Cl2F3N2O2.C27H26Cl2F3N3O4.C27H23Cl2F3N2O4.C27H25Cl2F3N2O4/c1-15-12-18(28(31,32)33)13-22-20(15)14-23(34(22)2)26(36)24-21(29)7-6-19(25(24)30)27(37)35-10-8-17(9-11-35)16-4-3-5-16;1-4-39-22(36)14-34-7-9-35(10-8-34)26(38)17-5-6-19(28)23(24(17)29)25(37)21-13-18-15(2)11-16(27(30,31)32)12-20(18)33(21)3;1-4-38-26(37)21-16-10-34(11-17(16)21)25(36)14-5-6-18(28)22(23(14)29)24(35)20-9-15-12(2)7-13(27(30,31)32)8-19(15)33(20)3;1-13-9-15(27(30,31)32)10-20-18(13)11-21(33(20)3)24(35)22-19(28)6-5-17(23(22)29)25(36)34-8-7-16(14(2)12-34)26(37)38-4/h6-7,12-14,16-17H,3-5,8-11H2,1-2H3;5-6,11-13H,4,7-10,14H2,1-3H3;5-9,16-17,21H,4,10-11H2,1-3H3;5-6,9-11,14,16H,7-8,12H2,1-4H3/t;;16-,17+,21?;14-,16+/m...1/s1
• InChIKey: IJDKXKVIMWPTKQ-FYXAKPGWSA-N
• XLogP: 25.30
• TPSA: 251.38 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2272.66
LogP ≤ 5	25.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate?

The IUPAC name of (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate (CID 158714514) is (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate.

What is the SMILES notation for (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate?

The canonical SMILES for (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate is CCOC(=O)C1[C@H]2CN(C(=O)c3ccc(Cl)c(C(=O)c4cc5c(C)cc(C(F)(F)F)cc5n4C)c3Cl)C[C@@H]12.CCOC(=O)CN1CCN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.COC(=O)[C@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)c3cc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)C[C@H]1C.Cc1cc(C(F)(F)F)cc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CCC(C4CCC4)CC3)c1Cl)n2C.

What is the InChIKey of (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate?

The InChIKey is IJDKXKVIMWPTKQ-FYXAKPGWSA-N. The full InChI is InChI=1S/C28H27Cl2F3N2O2.C27H26Cl2F3N3O4.C27H23Cl2F3N2O4.C27H25Cl2F3N2O4/c1-15-12-18(28(31,32)33)13-22-20(15)14-23(34(22)2)26(36)24-21(29)7-6-19(25(24)30)27(37)35-10-8-17(9-11-35)16-4-3-5-16;1-4-39-22(36)14-34-7-9-35(10-8-34)26(38)17-5-6-19(28)23(24(17)29)25(37)21-13-18-15(2)11-16(27(30,31)32)12-20(18)33(21)3;1-4-38-26(37)21-16-10-34(11-17(16)21)25(36)14-5-6-18(28)22(23(14)29)24(35)20-9-15-12(2)7-13(27(30,31)32)8-19(15)33(20)3;1-13-9-15(27(30,31)32)10-20-18(13)11-21(33(20)3)24(35)22-19(28)6-5-17(23(22)29)25(36)34-8-7-16(14(2)12-34)26(37)38-4/h6-7,12-14,16-17H,3-5,8-11H2,1-2H3;5-6,11-13H,4,7-10,14H2,1-3H3;5-9,16-17,21H,4,10-11H2,1-3H3;5-6,9-11,14,16H,7-8,12H2,1-4H3/t;;16-,17+,21?;14-,16+/m...1/s1.

What are the key properties of (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate?

(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate has a molecular weight of 2272.66 g/mol, XLogP of 25.30, 19 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone;ethyl (1R,5S)-3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl 2-[4-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]piperazin-1-yl]acetate;methyl (3S,4S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 158714514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).