4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C29H27ClF5N3O4 — CID 118382890

IUPAC4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Cl)cc(C)c1C(=O)CN(Cc1cc(F)cc(F)c1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C29H27ClF5N3O4/c1-15-7-19(30)8-16(2)25(15)24(39)14-37(13-17-9-20(31)11-21(32)10-17)27(40)23-12-36-38(26(23)29(33,34)35)22-5-3-18(4-6-22)28(41)42/h7-12,18,22H,3-6,13-14H2,1-2H3,(H,41,42)
InChIKeyPWOBFGPKVCUQJN-UHFFFAOYSA-N
MW612.00 g/mol
LogP6.79
Rot. Bonds8

About 4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118382890) has the molecular formula C29H27ClF5N3O4 and a molecular weight of 612.00 g/mol. Its IUPAC name is 4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID118382890
Molecular FormulaC29H27ClF5N3O4
Molecular Weight612.00 g/mol
Exact Mass611.16
IUPAC Name4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Cl)cc(C)c1C(=O)CN(Cc1cc(F)cc(F)c1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C29H27ClF5N3O4/c1-15-7-19(30)8-16(2)25(15)24(39)14-37(13-17-9-20(31)11-21(32)10-17)27(40)23-12-36-38(26(23)29(33,34)35)22-5-3-18(4-6-22)28(41)42/h7-12,18,22H,3-6,13-14H2,1-2H3,(H,41,42)
InChIKeyPWOBFGPKVCUQJN-UHFFFAOYSA-N
XLogP6.79
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.00
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[2-(2,4-dichloro-6-methyl-3-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118383631
4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118383663
4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118392463
4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid
CID 123970597
4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118392246
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid
CID 118383693
cis-(1R,3S)-3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carboxylic acid
CID 118383509
4-[4-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118383279
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118383203
1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide
CID 118392243
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118383045
3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-fluorocyclobutane-1-carboxylic acid
CID 118392421

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118382890) is 4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is Cc1cc(Cl)cc(C)c1C(=O)CN(Cc1cc(F)cc(F)c1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F.
What is the InChIKey of 4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is PWOBFGPKVCUQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF5N3O4/c1-15-7-19(30)8-16(2)25(15)24(39)14-37(13-17-9-20(31)11-21(32)10-17)27(40)23-12-36-38(26(23)29(33,34)35)22-5-3-18(4-6-22)28(41)42/h7-12,18,22H,3-6,13-14H2,1-2H3,(H,41,42).
What are the key properties of 4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 612.00 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chloro-2,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118382890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).