1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H29ClF3N5O4 — CID 59452058

About 1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59452058) has the molecular formula C31H29ClF3N5O4 and a molecular weight of 628.05 g/mol. Its IUPAC name is 1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 59452058
• Molecular Formula: C31H29ClF3N5O4
• Molecular Weight: 628.05 g/mol
• Exact Mass: 627.19
• IUPAC Name: 1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: CN(C)C(=O)N1CCC(c2ccc(COc3c(Cl)cccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
• InChI: InChI=1S/C31H29ClF3N5O4/c1-38(2)30(43)39-15-13-21(14-16-39)20-11-9-19(10-12-20)18-44-27-22(5-3-6-24(27)32)25-7-4-8-26(37-25)40-28(31(33,34)35)23(17-36-40)29(41)42/h3-12,17,21H,13-16,18H2,1-2H3,(H,41,42)
• InChIKey: KKVPFIYRUUNTHR-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.05
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59452058) is 1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CN(C)C(=O)N1CCC(c2ccc(COc3c(Cl)cccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1.

What is the InChIKey of 1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is KKVPFIYRUUNTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N5O4/c1-38(2)30(43)39-15-13-21(14-16-39)20-11-9-19(10-12-20)18-44-27-22(5-3-6-24(27)32)25-7-4-8-26(37-25)40-28(31(33,34)35)23(17-36-40)29(41)42/h3-12,17,21H,13-16,18H2,1-2H3,(H,41,42).

What are the key properties of 1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 628.05 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-chloro-2-[[4-[1-(dimethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59452058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).