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

C31H29Cl2F3N5O4P — CID 3298703

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

2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate (PubChem CID 3298703) 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-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate.

Molecular Properties

• Compound Name: 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate
• PubChem CID: 3298703
• 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-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate
• SMILES: Cc1nn(CCOC(=O)c2ccc(Cl)cc2)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccccc1C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C31H29Cl2F3N5O4P/c1-20-27(46(44,40-16-4-5-17-40)39-26-7-3-2-6-25(26)31(34,35)36)28(37-29(42)21-8-12-23(32)13-9-21)41(38-20)18-19-45-30(43)22-10-14-24(33)15-11-22/h2-3,6-15H,4-5,16-19H2,1H3,(H,37,42)(H,39,44)
• InChIKey: WGDGEJFJPDXICS-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-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate?

The IUPAC name of 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate (CID 3298703) is 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[2-(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-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate?

The canonical SMILES for 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate is Cc1nn(CCOC(=O)c2ccc(Cl)cc2)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccccc1C(F)(F)F)N1CCCC1.

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

The InChIKey is WGDGEJFJPDXICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2F3N5O4P/c1-20-27(46(44,40-16-4-5-17-40)39-26-7-3-2-6-25(26)31(34,35)36)28(37-29(42)21-8-12-23(32)13-9-21)41(38-20)18-19-45-30(43)22-10-14-24(33)15-11-22/h2-3,6-15H,4-5,16-19H2,1H3,(H,37,42)(H,39,44).

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

2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[2-(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-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate is sourced from PubChem (CID 3298703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).