1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H35ClF3N5O4 — CID 163396937

About 1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 163396937) has the molecular formula C32H35ClF3N5O4 and a molecular weight of 646.11 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 163396937
• Molecular Formula: C32H35ClF3N5O4
• Molecular Weight: 646.11 g/mol
• Exact Mass: 645.23
• IUPAC Name: 1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C(=O)OCC5CCC5)CC4)cc3)C2)c1C(F)(F)F
• InChI: InChI=1S/C32H35ClF3N5O4/c33-23-8-11-26(22-6-9-24(10-7-22)38-13-15-39(16-14-38)31(44)45-20-21-3-1-4-21)28(17-23)40-12-2-5-25(19-40)41-29(32(34,35)36)27(18-37-41)30(42)43/h6-11,17-18,21,25H,1-5,12-16,19-20H2,(H,42,43)
• InChIKey: UAZYJWYDYSMSMK-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.11
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 163396937) is 1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C(=O)OCC5CCC5)CC4)cc3)C2)c1C(F)(F)F.

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

The InChIKey is UAZYJWYDYSMSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N5O4/c33-23-8-11-26(22-6-9-24(10-7-22)38-13-15-39(16-14-38)31(44)45-20-21-3-1-4-21)28(17-23)40-12-2-5-25(19-40)41-29(32(34,35)36)27(18-37-41)30(42)43/h6-11,17-18,21,25H,1-5,12-16,19-20H2,(H,42,43).

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

1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 646.11 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-chloro-2-[4-[4-(cyclobutylmethoxycarbonyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 163396937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).