4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C25H27Cl2F3N4O5 — CID 118383203

About 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118383203) has the molecular formula C25H27Cl2F3N4O5 and a molecular weight of 591.41 g/mol. Its IUPAC name is 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118383203
• Molecular Formula: C25H27Cl2F3N4O5
• Molecular Weight: 591.41 g/mol
• Exact Mass: 590.13
• IUPAC Name: 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(CN(CC1CCOCC1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C25H27Cl2F3N4O5/c26-18-10-31-11-19(27)21(18)20(35)13-33(12-14-5-7-39-8-6-14)23(36)17-9-32-34(22(17)25(28,29)30)16-3-1-15(2-4-16)24(37)38/h9-11,14-16H,1-8,12-13H2,(H,37,38)
• InChIKey: XXPDPCJOIHLFIA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.41
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 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) is 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is O=C(CN(CC1CCOCC1)C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F)c1c(Cl)cncc1Cl.

What is the InChIKey of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is XXPDPCJOIHLFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F3N4O5/c26-18-10-31-11-19(27)21(18)20(35)13-33(12-14-5-7-39-8-6-14)23(36)17-9-32-34(22(17)25(28,29)30)16-3-1-15(2-4-16)24(37)38/h9-11,14-16H,1-8,12-13H2,(H,37,38).

What are the key properties of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 591.41 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxan-4-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).