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

C30H24ClF7N4O3 — CID 46897135

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

1-[6-[3-chloro-5-fluoro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 46897135) has the molecular formula C30H24ClF7N4O3 and a molecular weight of 656.99 g/mol. Its IUPAC name is 1-[6-[3-chloro-5-fluoro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3-chloro-5-fluoro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 46897135
• Molecular Formula: C30H24ClF7N4O3
• Molecular Weight: 656.99 g/mol
• Exact Mass: 656.14
• IUPAC Name: 1-[6-[3-chloro-5-fluoro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(-c2cccc(-c3cc(F)cc(Cl)c3OCc3ccc(C4CCN(CC(F)(F)F)CC4)cc3)n2)c1C(F)(F)F
• InChI: InChI=1S/C30H24ClF7N4O3/c31-23-13-20(32)12-21(24-2-1-3-25(40-24)42-27(30(36,37)38)22(14-39-42)28(43)44)26(23)45-15-17-4-6-18(7-5-17)19-8-10-41(11-9-19)16-29(33,34)35/h1-7,12-14,19H,8-11,15-16H2,(H,43,44)
• InChIKey: VCAWBTFSTHNIJM-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.99
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-[3-chloro-5-fluoro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 46897135) is 1-[6-[3-chloro-5-fluoro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[6-[3-chloro-5-fluoro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cc(F)cc(Cl)c3OCc3ccc(C4CCN(CC(F)(F)F)CC4)cc3)n2)c1C(F)(F)F.

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

The InChIKey is VCAWBTFSTHNIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF7N4O3/c31-23-13-20(32)12-21(24-2-1-3-25(40-24)42-27(30(36,37)38)22(14-39-42)28(43)44)26(23)45-15-17-4-6-18(7-5-17)19-8-10-41(11-9-19)16-29(33,34)35/h1-7,12-14,19H,8-11,15-16H2,(H,43,44).

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

1-[6-[3-chloro-5-fluoro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 656.99 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-chloro-5-fluoro-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 46897135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).