(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

C24H26Cl2F4N4O4 — CID 118383365

About (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

(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 (PubChem CID 118383365) has the molecular formula C24H26Cl2F4N4O4 and a molecular weight of 581.39 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 118383365
• Molecular Formula: C24H26Cl2F4N4O4
• Molecular Weight: 581.39 g/mol
• Exact Mass: 580.13
• IUPAC Name: (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
• SMILES: C[C@@H]1C[C@@H](n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC(C)(C)F)c2C(F)(F)F)CC[C@@H]1C(=O)O
• InChI: InChI=1S/C24H26Cl2F4N4O4/c1-12-6-13(4-5-14(12)22(37)38)34-20(24(28,29)30)15(7-32-34)21(36)33(11-23(2,3)27)10-18(35)19-16(25)8-31-9-17(19)26/h7-9,12-14H,4-6,10-11H2,1-3H3,(H,37,38)/t12-,13+,14+/m1/s1
• InChIKey: BCKNXBCQTRXHGE-RDBSUJKOSA-N
• XLogP: 5.74
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.39
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H]1C[C@@H](n2ncc(C(=O)N(CC(=O)c3c(Cl)cncc3Cl)CC(C)(C)F)c2C(F)(F)F)CC[C@@H]1C(=O)O.

What is the InChIKey of (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?

The InChIKey is BCKNXBCQTRXHGE-RDBSUJKOSA-N. The full InChI is InChI=1S/C24H26Cl2F4N4O4/c1-12-6-13(4-5-14(12)22(37)38)34-20(24(28,29)30)15(7-32-34)21(36)33(11-23(2,3)27)10-18(35)19-16(25)8-31-9-17(19)26/h7-9,12-14H,4-6,10-11H2,1-3H3,(H,37,38)/t12-,13+,14+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 581.39 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 118383365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).