4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid

C29H34Cl2F3NO4 — CID 134466403

IUPAC4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(Cl)c(C(=O)CC(CCC(C)C)C(=O)C2=C(C(F)(F)F)C(C3CCC(C)(C(=O)O)CC3)N=C2)c(Cl)c1
InChIInChI=1S/C29H34Cl2F3NO4/c1-15(2)5-6-18(13-22(36)23-20(30)11-16(3)12-21(23)31)26(37)19-14-35-25(24(19)29(32,33)34)17-7-9-28(4,10-8-17)27(38)39/h11-12,14-15,17-18,25H,5-10,13H2,1-4H3,(H,38,39)
InChIKeyXKHISIWQMNWBKP-UHFFFAOYSA-N
MW588.49 g/mol
LogP8.09
Rot. Bonds10

About 4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 134466403) has the molecular formula C29H34Cl2F3NO4 and a molecular weight of 588.49 g/mol. Its IUPAC name is 4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID134466403
Molecular FormulaC29H34Cl2F3NO4
Molecular Weight588.49 g/mol
Exact Mass587.18
IUPAC Name4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(Cl)c(C(=O)CC(CCC(C)C)C(=O)C2=C(C(F)(F)F)C(C3CCC(C)(C(=O)O)CC3)N=C2)c(Cl)c1
InChIInChI=1S/C29H34Cl2F3NO4/c1-15(2)5-6-18(13-22(36)23-20(30)11-16(3)12-21(23)31)26(37)19-14-35-25(24(19)29(32,33)34)17-7-9-28(4,10-8-17)27(38)39/h11-12,14-15,17-18,25H,5-10,13H2,1-4H3,(H,38,39)
InChIKeyXKHISIWQMNWBKP-UHFFFAOYSA-N
XLogP8.09
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.49
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[cyclohexyl-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 134466427
4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid
CID 162569889
4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383139
4-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383575
4-[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383574
4-[4-[[3-(2,6-dichloro-4-methylphenyl)-1-[(2S,3S)-3-methyloxolan-2-yl]-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 140689153
4-[4-[[3-(2,6-dichloro-4-fluorophenyl)-1-(1-methylcyclopentyl)-3-oxopropyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 140689071
4-[4-[5-(2,6-dichloro-4-methylphenyl)-2-[2-(1-methylcyclopentyl)ethyl]-5-oxopentanoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 123278266
4-[(E)-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(4,4-dimethyloxetan-2-yl)methyl]carbamoyl]-3-(trifluoromethyl)-1,3-dihydropyrazol-2-ium-2-ylidene]methyl]-1-methylcyclohexane-1-carboxylic acid
CID 162569898
4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 134466419
4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383031
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(1-methoxypropan-2-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383779

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid (CID 134466403) is 4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid is Cc1cc(Cl)c(C(=O)CC(CCC(C)C)C(=O)C2=C(C(F)(F)F)C(C3CCC(C)(C(=O)O)CC3)N=C2)c(Cl)c1.
What is the InChIKey of 4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is XKHISIWQMNWBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2F3NO4/c1-15(2)5-6-18(13-22(36)23-20(30)11-16(3)12-21(23)31)26(37)19-14-35-25(24(19)29(32,33)34)17-7-9-28(4,10-8-17)27(38)39/h11-12,14-15,17-18,25H,5-10,13H2,1-4H3,(H,38,39).
What are the key properties of 4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 588.49 g/mol, XLogP of 8.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-5-methylhexanoyl]-3-(trifluoromethyl)-2H-pyrrol-2-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 134466403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).