2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid

C27H34ClF3N4O4 — CID 123342240

IUPAC2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid
SMILESCCc1cncc(Cl)c1C(=O)CN(CC(C)(C)C)C(=O)c1cnn(C2CCCCC2CC(=O)O)c1C(F)(F)F
InChIInChI=1S/C27H34ClF3N4O4/c1-5-16-11-32-13-19(28)23(16)21(36)14-34(15-26(2,3)4)25(39)18-12-33-35(24(18)27(29,30)31)20-9-7-6-8-17(20)10-22(37)38/h11-13,17,20H,5-10,14-15H2,1-4H3,(H,37,38)
InChIKeyADUQPBJLLJPBLG-UHFFFAOYSA-N
MW571.04 g/mol
LogP6.09
Rot. Bonds9

About 2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid

2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid (PubChem CID 123342240) has the molecular formula C27H34ClF3N4O4 and a molecular weight of 571.04 g/mol. Its IUPAC name is 2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid
PubChem CID123342240
Molecular FormulaC27H34ClF3N4O4
Molecular Weight571.04 g/mol
Exact Mass570.22
IUPAC Name2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid
SMILESCCc1cncc(Cl)c1C(=O)CN(CC(C)(C)C)C(=O)c1cnn(C2CCCCC2CC(=O)O)c1C(F)(F)F
InChIInChI=1S/C27H34ClF3N4O4/c1-5-16-11-32-13-19(28)23(16)21(36)14-34(15-26(2,3)4)25(39)18-12-33-35(24(18)27(29,30)31)20-9-7-6-8-17(20)10-22(37)38/h11-13,17,20H,5-10,14-15H2,1-4H3,(H,37,38)
InChIKeyADUQPBJLLJPBLG-UHFFFAOYSA-N
XLogP6.09
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.04
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid with MolForge

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Related Compounds

(1R,2R,4R)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 118382922
trans-(1S,4R)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,2-dimethylcyclohexane-1-carboxylic acid
CID 118383034
4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 123652913
ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate
CID 118383385
(1S,2R,4S)-4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2-fluoro-2-methylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 118383365
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-diethylbutyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383243
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[1-(trifluoromethyl)cyclobutyl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383073
4-[4-[[2-(3,5-dichloro-2-methyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118382967
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
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
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-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2-ethoxyethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118399026

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid (CID 123342240) is 2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid is CCc1cncc(Cl)c1C(=O)CN(CC(C)(C)C)C(=O)c1cnn(C2CCCCC2CC(=O)O)c1C(F)(F)F.
What is the InChIKey of 2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid?
The InChIKey is ADUQPBJLLJPBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N4O4/c1-5-16-11-32-13-19(28)23(16)21(36)14-34(15-26(2,3)4)25(39)18-12-33-35(24(18)27(29,30)31)20-9-7-6-8-17(20)10-22(37)38/h11-13,17,20H,5-10,14-15H2,1-4H3,(H,37,38).
What are the key properties of 2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid?
2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid has a molecular weight of 571.04 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 123342240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).