4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid

C28H25F5N4O4 — CID 123970597

About 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid

4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid (PubChem CID 123970597) has the molecular formula C28H25F5N4O4 and a molecular weight of 576.52 g/mol. Its IUPAC name is 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid
• PubChem CID: 123970597
• Molecular Formula: C28H25F5N4O4
• Molecular Weight: 576.52 g/mol
• Exact Mass: 576.18
• IUPAC Name: 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid
• SMILES: Cc1cncc(C)c1C(=O)CN(Cc1cc(F)cc(F)c1)C(=O)c1cnn(C2CC=C(C(=O)O)CC2)c1C(F)(F)F
• InChI: InChI=1S/C28H25F5N4O4/c1-15-10-34-11-16(2)24(15)23(38)14-36(13-17-7-19(29)9-20(30)8-17)26(39)22-12-35-37(25(22)28(31,32)33)21-5-3-18(4-6-21)27(40)41/h3,7-12,21H,4-6,13-14H2,1-2H3,(H,40,41)
• InChIKey: IXTMKPSAOOFCDZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid?

The IUPAC name of 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid (CID 123970597) is 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid.

What is the SMILES notation for 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid?

The canonical SMILES for 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid is Cc1cncc(C)c1C(=O)CN(Cc1cc(F)cc(F)c1)C(=O)c1cnn(C2CC=C(C(=O)O)CC2)c1C(F)(F)F.

What is the InChIKey of 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid?

The InChIKey is IXTMKPSAOOFCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N4O4/c1-15-10-34-11-16(2)24(15)23(38)14-36(13-17-7-19(29)9-20(30)8-17)26(39)22-12-35-37(25(22)28(31,32)33)21-5-3-18(4-6-21)27(40)41/h3,7-12,21H,4-6,13-14H2,1-2H3,(H,40,41).

What are the key properties of 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid?

4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid has a molecular weight of 576.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3,5-difluorophenyl)methyl-[2-(3,5-dimethyl-4-pyridinyl)-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 123970597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).