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

C30H32ClF4N5O2 — CID 163396976

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

1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorophenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 163396976) has the molecular formula C30H32ClF4N5O2 and a molecular weight of 606.06 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorophenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorophenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 163396976
• Molecular Formula: C30H32ClF4N5O2
• Molecular Weight: 606.06 g/mol
• Exact Mass: 605.22
• IUPAC Name: 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorophenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC5)CC4)c(F)c3)C2)c1C(F)(F)F
• InChI: InChI=1S/C30H32ClF4N5O2/c31-21-6-7-23(20-5-8-26(25(32)14-20)38-12-10-37(11-13-38)17-19-3-4-19)27(15-21)39-9-1-2-22(18-39)40-28(30(33,34)35)24(16-36-40)29(41)42/h5-8,14-16,19,22H,1-4,9-13,17-18H2,(H,41,42)
• InChIKey: IHJQPEIUIOYQOM-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.06
LogP ≤ 5	6.43
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-(cyclopropylmethyl)piperazin-1-yl]-3-fluorophenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorophenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 163396976) is 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorophenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorophenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC5)CC4)c(F)c3)C2)c1C(F)(F)F.

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

The InChIKey is IHJQPEIUIOYQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF4N5O2/c31-21-6-7-23(20-5-8-26(25(32)14-20)38-12-10-37(11-13-38)17-19-3-4-19)27(15-21)39-9-1-2-22(18-39)40-28(30(33,34)35)24(16-36-40)29(41)42/h5-8,14-16,19,22H,1-4,9-13,17-18H2,(H,41,42).

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

1-[1-[5-chloro-2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorophenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 606.06 g/mol, XLogP of 6.43, 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-(cyclopropylmethyl)piperazin-1-yl]-3-fluorophenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 163396976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).