(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

C25H29Cl2F3N4O4 — CID 118382922

IUPAC(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
SMILESC[C@@H]1C[C@H](n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC(C)(C)C)c2C(F)(F)F)CC[C@H]1C(=O)O
InChIInChI=1S/C25H29Cl2F3N4O4/c1-13-7-14(5-6-15(13)23(37)38)34-21(25(28,29)30)16(8-32-34)22(36)33(12-24(2,3)4)11-19(35)20-17(26)9-31-10-18(20)27/h8-10,13-15H,5-7,11-12H2,1-4H3,(H,37,38)/t13-,14-,15-/m1/s1
InChIKeyYUAYTANICNQYKK-RBSFLKMASA-N
MW577.43 g/mol
LogP6.04
Rot. Bonds7

About (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

(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 (PubChem CID 118382922) has the molecular formula C25H29Cl2F3N4O4 and a molecular weight of 577.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118382922
Molecular FormulaC25H29Cl2F3N4O4
Molecular Weight577.43 g/mol
Exact Mass576.15
IUPAC Name(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
SMILESC[C@@H]1C[C@H](n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC(C)(C)C)c2C(F)(F)F)CC[C@H]1C(=O)O
InChIInChI=1S/C25H29Cl2F3N4O4/c1-13-7-14(5-6-15(13)23(37)38)34-21(25(28,29)30)16(8-32-34)22(36)33(12-24(2,3)4)11-19(35)20-17(26)9-31-10-18(20)27/h8-10,13-15H,5-7,11-12H2,1-4H3,(H,37,38)/t13-,14-,15-/m1/s1
InChIKeyYUAYTANICNQYKK-RBSFLKMASA-N
XLogP6.04
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.43
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
(4S)-4-[4-[cyclohexyl-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 149260682
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
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-[[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]-(2,2-diethylbutyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383243
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
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383399
(1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 144911020
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
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383593

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H](n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC(C)(C)C)c2C(F)(F)F)CC[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is YUAYTANICNQYKK-RBSFLKMASA-N. The full InChI is InChI=1S/C25H29Cl2F3N4O4/c1-13-7-14(5-6-15(13)23(37)38)34-21(25(28,29)30)16(8-32-34)22(36)33(12-24(2,3)4)11-19(35)20-17(26)9-31-10-18(20)27/h8-10,13-15H,5-7,11-12H2,1-4H3,(H,37,38)/t13-,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 577.43 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118382922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).