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

C23H23Cl2F3N4O5 — CID 118383407

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

4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxolan-3-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118383407) has the molecular formula C23H23Cl2F3N4O5 and a molecular weight of 563.36 g/mol. Its IUPAC name is 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxolan-3-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxolan-3-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118383407
• Molecular Formula: C23H23Cl2F3N4O5
• Molecular Weight: 563.36 g/mol
• Exact Mass: 562.10
• IUPAC Name: 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxolan-3-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(CN(C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F)C1CCOC1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C23H23Cl2F3N4O5/c24-16-8-29-9-17(25)19(16)18(33)10-31(14-5-6-37-11-14)21(34)15-7-30-32(20(15)23(26,27)28)13-3-1-12(2-4-13)22(35)36/h7-9,12-14H,1-6,10-11H2,(H,35,36)
• InChIKey: YCSNXXOXFVBYGQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.36
LogP ≤ 5	4.53
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]-(oxolan-3-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxolan-3-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118383407) is 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxolan-3-yl)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]-(oxolan-3-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxolan-3-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is O=C(CN(C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F)C1CCOC1)c1c(Cl)cncc1Cl.

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

The InChIKey is YCSNXXOXFVBYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N4O5/c24-16-8-29-9-17(25)19(16)18(33)10-31(14-5-6-37-11-14)21(34)15-7-30-32(20(15)23(26,27)28)13-3-1-12(2-4-13)22(35)36/h7-9,12-14H,1-6,10-11H2,(H,35,36).

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

4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(oxolan-3-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 563.36 g/mol, XLogP of 4.53, 7 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]-(oxolan-3-yl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).