4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C27H33Cl2F3N4O4 — CID 118382883

About 4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118382883) has the molecular formula C27H33Cl2F3N4O4 and a molecular weight of 605.49 g/mol. Its IUPAC name is 4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 118382883
• Molecular Formula: C27H33Cl2F3N4O4
• Molecular Weight: 605.49 g/mol
• Exact Mass: 604.18
• IUPAC Name: 4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C)CC[C@H](CN(CCc2c(Cl)cncc2Cl)C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)O1
• InChI: InChI=1S/C27H33Cl2F3N4O4/c1-25(2)8-6-17(40-25)15-35(11-7-18-20(28)13-33-14-21(18)29)23(37)19-12-34-36(22(19)27(30,31)32)16-4-9-26(3,10-5-16)24(38)39/h12-14,16-17H,4-11,15H2,1-3H3,(H,38,39)/t16?,17-,26?/m1/s1
• InChIKey: BWFZYNCSSQOEPX-TZROGAQXSA-N
• XLogP: 6.45
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.49
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118382883) is 4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C)CC[C@H](CN(CCc2c(Cl)cncc2Cl)C(=O)c2cnn(C3CCC(C)(C(=O)O)CC3)c2C(F)(F)F)O1.

What is the InChIKey of 4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is BWFZYNCSSQOEPX-TZROGAQXSA-N. The full InChI is InChI=1S/C27H33Cl2F3N4O4/c1-25(2)8-6-17(40-25)15-35(11-7-18-20(28)13-33-14-21(18)29)23(37)19-12-34-36(22(19)27(30,31)32)16-4-9-26(3,10-5-16)24(38)39/h12-14,16-17H,4-11,15H2,1-3H3,(H,38,39)/t16?,17-,26?/m1/s1.

What are the key properties of 4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 605.49 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(3,5-dichloro-4-pyridinyl)ethyl-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118382883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).