1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone

C26H23Cl2F3N2O3 — CID 158943657

IUPAC1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1
InChIInChI=1S/C26H23Cl2F3N2O3/c1-13-10-17(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/h4-5,10-12,16H,6-9H2,1-3H3
InChIKeyPQIPSYHIIUHPEX-UHFFFAOYSA-N
MW539.38 g/mol
LogP6.71
Rot. Bonds3

About 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone

1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone (PubChem CID 158943657) has the molecular formula C26H23Cl2F3N2O3 and a molecular weight of 539.38 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.

Molecular Properties

Compound Name1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone
PubChem CID158943657
Molecular FormulaC26H23Cl2F3N2O3
Molecular Weight539.38 g/mol
Exact Mass538.10
IUPAC Name1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(C(=O)c2ccc(Cl)c(C(=O)n3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1
InChIInChI=1S/C26H23Cl2F3N2O3/c1-13-10-17(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/h4-5,10-12,16H,6-9H2,1-3H3
InChIKeyPQIPSYHIIUHPEX-UHFFFAOYSA-N
XLogP6.71
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.38
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 172849979
1-[1-[4,6-dichloro-5-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]pyridine-3-carbonyl]piperidin-4-yl]propan-2-one
CID 159035443
(4-cyclobutylpiperidin-1-yl)-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]phenyl]methanone
CID 158714515
[2,6-dichloro-3-(1-hydroxyethenyl)phenyl]-[7-methyl-5-(trifluoromethyl)indol-1-yl]methanone
CID 145206605
3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 158667689
3-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)indole-2-carbonyl]benzoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 142742172
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone
CID 158087129
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone
CID 161446437
[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]-[4-(2-hydroxyprop-2-enyl)piperidin-1-yl]methanone
CID 158195577
1-[1-[2,4-dichloro-3-[[7-methyl-5-(trifluoromethyl)indazol-2-yl]methyl]benzoyl]piperidin-4-yl]propan-2-one
CID 160545733
(3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid
CID 145206567
[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone
CID 59447300

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?
The IUPAC name of 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone (CID 158943657) is 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone.
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?
The canonical SMILES for 1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone is CC(=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?
The InChIKey is PQIPSYHIIUHPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F3N2O3/c1-13-10-17(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/h4-5,10-12,16H,6-9H2,1-3H3.
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?
1-[1-[2,4-dichloro-3-[3,7-dimethyl-5-(trifluoromethyl)indole-1-carbonyl]benzoyl]piperidin-4-yl]ethanone has a molecular weight of 539.38 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 158943657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).