N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide

C27H28F3N3O3 — CID 23648321

IUPACN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C27H28F3N3O3/c1-18-4-3-5-20(16-18)25(34)33-24(17-19-6-8-21(9-7-19)27(28,29)30)26(35)32-15-14-31-22-10-12-23(36-2)13-11-22/h3-13,16,24,31H,14-15,17H2,1-2H3,(H,32,35)(H,33,34)/t24-/m0/s1
InChIKeyWODFKORHABFTDS-DEOSSOPVSA-N
MW499.53 g/mol
LogP4.59
Rot. Bonds10

About N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide

N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide (PubChem CID 23648321) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide
PubChem CID23648321
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C27H28F3N3O3/c1-18-4-3-5-20(16-18)25(34)33-24(17-19-6-8-21(9-7-19)27(28,29)30)26(35)32-15-14-31-22-10-12-23(36-2)13-11-22/h3-13,16,24,31H,14-15,17H2,1-2H3,(H,32,35)(H,33,34)/t24-/m0/s1
InChIKeyWODFKORHABFTDS-DEOSSOPVSA-N
XLogP4.59
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide 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-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide (CID 23648321) is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide?
The InChIKey is WODFKORHABFTDS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-18-4-3-5-20(16-18)25(34)33-24(17-19-6-8-21(9-7-19)27(28,29)30)26(35)32-15-14-31-22-10-12-23(36-2)13-11-22/h3-13,16,24,31H,14-15,17H2,1-2H3,(H,32,35)(H,33,34)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide has a molecular weight of 499.53 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).