2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate

C31H29Cl2F3N5O4P — CID 3551424

About 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate

2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate (PubChem CID 3551424) has the molecular formula C31H29Cl2F3N5O4P and a molecular weight of 694.48 g/mol. Its IUPAC name is 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate.

Molecular Properties

• Compound Name: 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate
• PubChem CID: 3551424
• Molecular Formula: C31H29Cl2F3N5O4P
• Molecular Weight: 694.48 g/mol
• Exact Mass: 693.13
• IUPAC Name: 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate
• SMILES: Cc1nn(CCOC(=O)c2ccc(Cl)cc2)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1cccc(C(F)(F)F)c1)N1CCCC1
• InChI: InChI=1S/C31H29Cl2F3N5O4P/c1-20-27(46(44,40-15-2-3-16-40)39-26-6-4-5-23(19-26)31(34,35)36)28(37-29(42)21-7-11-24(32)12-8-21)41(38-20)17-18-45-30(43)22-9-13-25(33)14-10-22/h4-14,19H,2-3,15-18H2,1H3,(H,37,42)(H,39,44)
• InChIKey: JBEMHAFTVNGLQI-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.48
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate?

The IUPAC name of 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate (CID 3551424) is 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate.

What is the SMILES notation for 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate?

The canonical SMILES for 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate is Cc1nn(CCOC(=O)c2ccc(Cl)cc2)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1cccc(C(F)(F)F)c1)N1CCCC1.

What is the InChIKey of 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate?

The InChIKey is JBEMHAFTVNGLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2F3N5O4P/c1-20-27(46(44,40-15-2-3-16-40)39-26-6-4-5-23(19-26)31(34,35)36)28(37-29(42)21-7-11-24(32)12-8-21)41(38-20)17-18-45-30(43)22-9-13-25(33)14-10-22/h4-14,19H,2-3,15-18H2,1H3,(H,37,42)(H,39,44).

What are the key properties of 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate?

2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate has a molecular weight of 694.48 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate is sourced from PubChem (CID 3551424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).