N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide

C28H31F3NO4P — CID 122214543

IUPACN-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F3NO4P/c1-27(2,3)32-25(33)24(19-14-20-10-6-4-7-11-20)36-37(35,23-12-8-5-9-13-23)26(34)21-15-17-22(18-16-21)28(29,30)31/h4-13,15-18,24,26,34H,14,19H2,1-3H3,(H,32,33)
InChIKeyLUPVYPFYKMIACY-UHFFFAOYSA-N
MW533.53 g/mol
LogP6.23
Rot. Bonds9

About N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide

N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide (PubChem CID 122214543) has the molecular formula C28H31F3NO4P and a molecular weight of 533.53 g/mol. Its IUPAC name is N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
PubChem CID122214543
Molecular FormulaC28H31F3NO4P
Molecular Weight533.53 g/mol
Exact Mass533.19
IUPAC NameN-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F3NO4P/c1-27(2,3)32-25(33)24(19-14-20-10-6-4-7-11-20)36-37(35,23-12-8-5-9-13-23)26(34)21-15-17-22(18-16-21)28(29,30)31/h4-13,15-18,24,26,34H,14,19H2,1-3H3,(H,32,33)
InChIKeyLUPVYPFYKMIACY-UHFFFAOYSA-N
XLogP6.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The IUPAC name of N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide (CID 122214543) is N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide.
What is the SMILES notation for N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The canonical SMILES for N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide is CC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The InChIKey is LUPVYPFYKMIACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3NO4P/c1-27(2,3)32-25(33)24(19-14-20-10-6-4-7-11-20)36-37(35,23-12-8-5-9-13-23)26(34)21-15-17-22(18-16-21)28(29,30)31/h4-13,15-18,24,26,34H,14,19H2,1-3H3,(H,32,33).
What are the key properties of N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide has a molecular weight of 533.53 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide is sourced from PubChem (CID 122214543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).