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

C31H29Cl2F3N5O5P — CID 3368132

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

2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate (PubChem CID 3368132) has the molecular formula C31H29Cl2F3N5O5P and a molecular weight of 710.48 g/mol. Its IUPAC name is 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate.

Molecular Properties

• Compound Name: 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate
• PubChem CID: 3368132
• Molecular Formula: C31H29Cl2F3N5O5P
• Molecular Weight: 710.48 g/mol
• Exact Mass: 709.12
• IUPAC Name: 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[morpholin-4-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)N1CCOCC1
• InChI: InChI=1S/C31H29Cl2F3N5O5P/c1-20-27(47(44,40-14-17-45-18-15-40)39-26-5-3-2-4-25(26)31(34,35)36)28(37-29(42)21-6-10-23(32)11-7-21)41(38-20)16-19-46-30(43)22-8-12-24(33)13-9-22/h2-13H,14-19H2,1H3,(H,37,42)(H,39,44)
• InChIKey: FDQODWASNXAQAZ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.48
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate?

The IUPAC name of 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate (CID 3368132) is 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[morpholin-4-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-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate?

The canonical SMILES for 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[morpholin-4-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)N1CCOCC1.

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

The InChIKey is FDQODWASNXAQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2F3N5O5P/c1-20-27(47(44,40-14-17-45-18-15-40)39-26-5-3-2-4-25(26)31(34,35)36)28(37-29(42)21-6-10-23(32)11-7-21)41(38-20)16-19-46-30(43)22-8-12-24(33)13-9-22/h2-13H,14-19H2,1H3,(H,37,42)(H,39,44).

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

2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate has a molecular weight of 710.48 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-chlorobenzoyl)amino]-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate is sourced from PubChem (CID 3368132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).