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

C109H110Cl8F12N8O10 — CID 161456709

IUPAC1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate
SMILESCC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.CC(=O)[C@H]1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@H]1C.CCOC(=O)[C@@H]1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@@H]1C.CCOC(=O)[C@H]1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@H]1C
InChIInChI=1S/2C28H29Cl2F3N2O3.C27H27Cl2F3N2O2.C26H25Cl2F3N2O2/c2*1-5-38-27(37)19-8-9-34(12-16(19)3)26(36)20-6-7-23(29)22(24(20)30)14-35-13-17(4)21-11-18(28(31,32)33)10-15(2)25(21)35;1-14-9-18(27(30,31)32)10-21-16(3)12-34(25(14)21)13-22-23(28)6-5-20(24(22)29)26(36)33-8-7-19(17(4)35)15(2)11-33;1-14-10-18(26(29,30)31)11-20-15(2)12-33(24(14)20)13-21-22(27)5-4-19(23(21)28)25(35)32-8-6-17(7-9-32)16(3)34/h2*6-7,10-11,13,16,19H,5,8-9,12,14H2,1-4H3;5-6,9-10,12,15,19H,7-8,11,13H2,1-4H3;4-5,10-12,17H,6-9,13H2,1-3H3/t2*16-,19+;15-,19+;/m101./s1
InChIKeyWBGCBKIXRZDDAN-FYFCQTMYSA-N
MW2203.72 g/mol
LogP28.98
Rot. Bonds18

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

1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate (PubChem CID 161456709) has the molecular formula C109H110Cl8F12N8O10 and a molecular weight of 2203.72 g/mol. Its IUPAC name is 1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate
PubChem CID161456709
Molecular FormulaC109H110Cl8F12N8O10
Molecular Weight2203.72 g/mol
Exact Mass2198.57
IUPAC Name1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate
SMILESCC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.CC(=O)[C@H]1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@H]1C.CCOC(=O)[C@@H]1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@@H]1C.CCOC(=O)[C@H]1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@H]1C
InChIInChI=1S/2C28H29Cl2F3N2O3.C27H27Cl2F3N2O2.C26H25Cl2F3N2O2/c2*1-5-38-27(37)19-8-9-34(12-16(19)3)26(36)20-6-7-23(29)22(24(20)30)14-35-13-17(4)21-11-18(28(31,32)33)10-15(2)25(21)35;1-14-9-18(27(30,31)32)10-21-16(3)12-34(25(14)21)13-22-23(28)6-5-20(24(22)29)26(36)33-8-7-19(17(4)35)15(2)11-33;1-14-10-18(26(29,30)31)11-20-15(2)12-33(24(14)20)13-21-22(27)5-4-19(23(21)28)25(35)32-8-6-17(7-9-32)16(3)34/h2*6-7,10-11,13,16,19H,5,8-9,12,14H2,1-4H3;5-6,9-10,12,15,19H,7-8,11,13H2,1-4H3;4-5,10-12,17H,6-9,13H2,1-3H3/t2*16-,19+;15-,19+;/m101./s1
InChIKeyWBGCBKIXRZDDAN-FYFCQTMYSA-N
XLogP28.98
TPSA187.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002203.72
LogP ≤ 528.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate?
The IUPAC name of 1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate (CID 161456709) is 1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for 1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate?
The canonical SMILES for 1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate is CC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.CC(=O)[C@H]1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@H]1C.CCOC(=O)[C@@H]1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@@H]1C.CCOC(=O)[C@H]1CCN(C(=O)c2ccc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)C[C@H]1C.
What is the InChIKey of 1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate?
The InChIKey is WBGCBKIXRZDDAN-FYFCQTMYSA-N. The full InChI is InChI=1S/2C28H29Cl2F3N2O3.C27H27Cl2F3N2O2.C26H25Cl2F3N2O2/c2*1-5-38-27(37)19-8-9-34(12-16(19)3)26(36)20-6-7-23(29)22(24(20)30)14-35-13-17(4)21-11-18(28(31,32)33)10-15(2)25(21)35;1-14-9-18(27(30,31)32)10-21-16(3)12-34(25(14)21)13-22-23(28)6-5-20(24(22)29)26(36)33-8-7-19(17(4)35)15(2)11-33;1-14-10-18(26(29,30)31)11-20-15(2)12-33(24(14)20)13-21-22(27)5-4-19(23(21)28)25(35)32-8-6-17(7-9-32)16(3)34/h2*6-7,10-11,13,16,19H,5,8-9,12,14H2,1-4H3;5-6,9-10,12,15,19H,7-8,11,13H2,1-4H3;4-5,10-12,17H,6-9,13H2,1-3H3/t2*16-,19+;15-,19+;/m101./s1.
What are the key properties of 1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate?
1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate has a molecular weight of 2203.72 g/mol, XLogP of 28.98, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]ethanone;ethyl (3R,4R)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate;ethyl (3S,4S)-1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 161456709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).