1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H35ClF3N5O2 — CID 169225312

About 1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 169225312) has the molecular formula C32H35ClF3N5O2 and a molecular weight of 614.11 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)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-(spiro[2.2]pentan-2-ylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 169225312
• Molecular Formula: C32H35ClF3N5O2
• Molecular Weight: 614.11 g/mol
• Exact Mass: 613.24
• IUPAC Name: 1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)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(CC5CC56CC6)CC4)cc3)C2)c1C(F)(F)F
• InChI: InChI=1S/C32H35ClF3N5O2/c33-23-5-8-26(21-3-6-24(7-4-21)39-14-12-38(13-15-39)19-22-17-31(22)9-10-31)28(16-23)40-11-1-2-25(20-40)41-29(32(34,35)36)27(18-37-41)30(42)43/h3-8,16,18,22,25H,1-2,9-15,17,19-20H2,(H,42,43)
• InChIKey: DJEOCIDJPSSGMC-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.11
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)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-(spiro[2.2]pentan-2-ylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 169225312) is 1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)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-(spiro[2.2]pentan-2-ylmethyl)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-(spiro[2.2]pentan-2-ylmethyl)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(CC5CC56CC6)CC4)cc3)C2)c1C(F)(F)F.

What is the InChIKey of 1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is DJEOCIDJPSSGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N5O2/c33-23-5-8-26(21-3-6-24(7-4-21)39-14-12-38(13-15-39)19-22-17-31(22)9-10-31)28(16-23)40-11-1-2-25(20-40)41-29(32(34,35)36)27(18-37-41)30(42)43/h3-8,16,18,22,25H,1-2,9-15,17,19-20H2,(H,42,43).

What are the key properties of 1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 614.11 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-chloro-2-[4-[4-(spiro[2.2]pentan-2-ylmethyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 169225312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).