1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate

C108H100Cl8F12N8O15 — CID 158943656

About 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate

1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate (PubChem CID 158943656) has the molecular formula C108H100Cl8F12N8O15 and a molecular weight of 2261.63 g/mol. Its IUPAC name is 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate
• PubChem CID: 158943656
• Molecular Formula: C108H100Cl8F12N8O15
• Molecular Weight: 2261.63 g/mol
• Exact Mass: 2256.46
• IUPAC Name: 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate
• SMILES: CC(=O)C1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.CCOC(=O)[C@@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@@H]1C.CCOC(=O)[C@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@H]1C.COC(=O)C1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1
• InChI: InChI=1S/2C28H27Cl2F3N2O4.C26H23Cl2F3N2O4.C26H23Cl2F3N2O3/c2*1-5-39-27(38)18-8-9-34(12-15(18)3)25(36)19-6-7-21(29)22(23(19)30)26(37)35-13-16(4)20-11-17(28(31,32)33)10-14(2)24(20)35;1-13-10-16(26(29,30)31)11-18-14(2)12-33(22(13)18)24(35)20-19(27)5-4-17(21(20)28)23(34)32-8-6-15(7-9-32)25(36)37-3;1-13-10-17(26(29,30)31)11-19-14(2)12-33(23(13)19)25(36)21-20(27)5-4-18(22(21)28)24(35)32-8-6-16(7-9-32)15(3)34/h2*6-7,10-11,13,15,18H,5,8-9,12H2,1-4H3;4-5,10-12,15H,6-9H2,1-3H3;4-5,10-12,16H,6-9H2,1-3H3/t2*15-,18+;;/m10../s1
• InChIKey: JKOIBKHBZATUTA-CCEOFGLXSA-N
• XLogP: 26.88
• TPSA: 265.21 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2261.63
LogP ≤ 5	26.88
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 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate?

The IUPAC name of 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate (CID 158943656) is 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate.

What is the SMILES notation for 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate?

The canonical SMILES for 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate is CC(=O)C1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.CCOC(=O)[C@@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@@H]1C.CCOC(=O)[C@H]1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@H]1C.COC(=O)C1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.

What is the InChIKey of 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate?

The InChIKey is JKOIBKHBZATUTA-CCEOFGLXSA-N. The full InChI is InChI=1S/2C28H27Cl2F3N2O4.C26H23Cl2F3N2O4.C26H23Cl2F3N2O3/c2*1-5-39-27(38)18-8-9-34(12-15(18)3)25(36)19-6-7-21(29)22(23(19)30)26(37)35-13-16(4)20-11-17(28(31,32)33)10-14(2)24(20)35;1-13-10-16(26(29,30)31)11-18-14(2)12-33(22(13)18)24(35)20-19(27)5-4-17(21(20)28)23(34)32-8-6-15(7-9-32)25(36)37-3;1-13-10-17(26(29,30)31)11-19-14(2)12-33(23(13)19)25(36)21-20(27)5-4-18(22(21)28)24(35)32-8-6-16(7-9-32)15(3)34/h2*6-7,10-11,13,15,18H,5,8-9,12H2,1-4H3;4-5,10-12,15H,6-9H2,1-3H3;4-5,10-12,16H,6-9H2,1-3H3/t2*15-,18+;;/m10../s1.

What are the key properties of 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate?

1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 2261.63 g/mol, XLogP of 26.88, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylate;methyl 1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 158943656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).