N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide

C28H24ClF9N4O2 — CID 23139850

About N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide (PubChem CID 23139850) has the molecular formula C28H24ClF9N4O2 and a molecular weight of 654.96 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide
• PubChem CID: 23139850
• Molecular Formula: C28H24ClF9N4O2
• Molecular Weight: 654.96 g/mol
• Exact Mass: 654.14
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide
• SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(N2CCN(Cc3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)CC2)C1
• InChI: InChI=1S/C28H24ClF9N4O2/c29-23-3-1-16(26(30,31)32)12-22(23)24-4-2-21(44-24)15-40-5-7-41(8-6-40)20-13-42(14-20)25(43)39-19-10-17(27(33,34)35)9-18(11-19)28(36,37)38/h1-4,9-12,20H,5-8,13-15H2,(H,39,43)
• InChIKey: VURMERWKFALGJT-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 51.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.96
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide?

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide (CID 23139850) is N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide.

What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide?

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC(N2CCN(Cc3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)CC2)C1.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide?

The InChIKey is VURMERWKFALGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF9N4O2/c29-23-3-1-16(26(30,31)32)12-22(23)24-4-2-21(44-24)15-40-5-7-41(8-6-40)20-13-42(14-20)25(43)39-19-10-17(27(33,34)35)9-18(11-19)28(36,37)38/h1-4,9-12,20H,5-8,13-15H2,(H,39,43).

What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide?

N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide has a molecular weight of 654.96 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazin-1-yl]azetidine-1-carboxamide is sourced from PubChem (CID 23139850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).