ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C32H38ClF4N5O2 — CID 163397074

About ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 163397074) has the molecular formula C32H38ClF4N5O2 and a molecular weight of 636.13 g/mol. Its IUPAC name is ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
• PubChem CID: 163397074
• Molecular Formula: C32H38ClF4N5O2
• Molecular Weight: 636.13 g/mol
• Exact Mass: 635.27
• IUPAC Name: ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC(C)(C)F)CC4)cc3)C2)c1C(F)(F)F
• InChI: InChI=1S/C32H38ClF4N5O2/c1-4-44-30(43)27-19-38-42(29(27)32(35,36)37)25-6-5-13-41(20-25)28-18-23(33)9-12-26(28)22-7-10-24(11-8-22)40-16-14-39(15-17-40)21-31(2,3)34/h7-12,18-19,25H,4-6,13-17,20-21H2,1-3H3
• InChIKey: RIGKIJUSADLFFW-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 53.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.13
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 163397074) is ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC(C)(C)F)CC4)cc3)C2)c1C(F)(F)F.

What is the InChIKey of ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?

The InChIKey is RIGKIJUSADLFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClF4N5O2/c1-4-44-30(43)27-19-38-42(29(27)32(35,36)37)25-6-5-13-41(20-25)28-18-23(33)9-12-26(28)22-7-10-24(11-8-22)40-16-14-39(15-17-40)21-31(2,3)34/h7-12,18-19,25H,4-6,13-17,20-21H2,1-3H3.

What are the key properties of ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?

ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 636.13 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-[5-chloro-2-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 163397074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).