3-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C31H26F6N4O5 — CID 87084808

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

3-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 87084808) has the molecular formula C31H26F6N4O5 and a molecular weight of 648.56 g/mol. Its IUPAC name is 3-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• PubChem CID: 87084808
• Molecular Formula: C31H26F6N4O5
• Molecular Weight: 648.56 g/mol
• Exact Mass: 648.18
• IUPAC Name: 3-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• SMILES: COC(=O)N1CCC(c2ccc(COc3c(-c4cccc(-c5n[nH]c(C(F)(F)F)c5C(=O)O)n4)cccc3C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C31H26F6N4O5/c1-45-29(44)41-14-12-19(13-15-41)18-10-8-17(9-11-18)16-46-26-20(4-2-5-21(26)30(32,33)34)22-6-3-7-23(38-22)25-24(28(42)43)27(40-39-25)31(35,36)37/h2-11,19H,12-16H2,1H3,(H,39,40)(H,42,43)
• InChIKey: FEQONNKNUZHOBS-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.56
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CID 87084808) is 3-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid.

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

The canonical SMILES for 3-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is COC(=O)N1CCC(c2ccc(COc3c(-c4cccc(-c5n[nH]c(C(F)(F)F)c5C(=O)O)n4)cccc3C(F)(F)F)cc2)CC1.

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

The InChIKey is FEQONNKNUZHOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N4O5/c1-45-29(44)41-14-12-19(13-15-41)18-10-8-17(9-11-18)16-46-26-20(4-2-5-21(26)30(32,33)34)22-6-3-7-23(38-22)25-24(28(42)43)27(40-39-25)31(35,36)37/h2-11,19H,12-16H2,1H3,(H,39,40)(H,42,43).

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

3-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 648.56 g/mol, XLogP of 7.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 87084808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).