propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate

C32H37ClF3N5O4 — CID 163397003

About propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate

propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate (PubChem CID 163397003) has the molecular formula C32H37ClF3N5O4 and a molecular weight of 648.13 g/mol. Its IUPAC name is propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 163397003
• Molecular Formula: C32H37ClF3N5O4
• Molecular Weight: 648.13 g/mol
• Exact Mass: 647.25
• IUPAC Name: propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate
• SMILES: CCCOC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3N3CCCC(n4ncc(C(=O)OCC)c4C(F)(F)F)C3)cc2)CC1
• InChI: InChI=1S/C32H37ClF3N5O4/c1-3-18-45-31(43)39-16-14-38(15-17-39)24-10-7-22(8-11-24)26-12-9-23(33)19-28(26)40-13-5-6-25(21-40)41-29(32(34,35)36)27(20-37-41)30(42)44-4-2/h7-12,19-20,25H,3-6,13-18,21H2,1-2H3
• InChIKey: MFYNTMGNAWZDLV-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 80.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.13
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate (CID 163397003) is propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3N3CCCC(n4ncc(C(=O)OCC)c4C(F)(F)F)C3)cc2)CC1.

What is the InChIKey of propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate?

The InChIKey is MFYNTMGNAWZDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF3N5O4/c1-3-18-45-31(43)39-16-14-38(15-17-39)24-10-7-22(8-11-24)26-12-9-23(33)19-28(26)40-13-5-6-25(21-40)41-29(32(34,35)36)27(20-37-41)30(42)44-4-2/h7-12,19-20,25H,3-6,13-18,21H2,1-2H3.

What are the key properties of propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate?

propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate has a molecular weight of 648.13 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[4-[4-chloro-2-[3-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 163397003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).