N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C24H21BrF4N2O2 — CID 71489976

IUPACN-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@H](Cc2cc(F)ccc2Br)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H21BrF4N2O2/c1-33-19-10-8-18(9-11-19)30-22(15-5-3-2-4-6-15)21(31-23(32)24(27,28)29)14-16-13-17(26)7-12-20(16)25/h2-13,21-22,30H,14H2,1H3,(H,31,32)/t21-,22+/m0/s1
InChIKeyFKXQVQMZADWGNZ-FCHUYYIVSA-N
MW525.34 g/mol
LogP6.04
Rot. Bonds8

About N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 71489976) has the molecular formula C24H21BrF4N2O2 and a molecular weight of 525.34 g/mol. Its IUPAC name is N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID71489976
Molecular FormulaC24H21BrF4N2O2
Molecular Weight525.34 g/mol
Exact Mass524.07
IUPAC NameN-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@H](Cc2cc(F)ccc2Br)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H21BrF4N2O2/c1-33-19-10-8-18(9-11-19)30-22(15-5-3-2-4-6-15)21(31-23(32)24(27,28)29)14-16-13-17(26)7-12-20(16)25/h2-13,21-22,30H,14H2,1H3,(H,31,32)/t21-,22+/m0/s1
InChIKeyFKXQVQMZADWGNZ-FCHUYYIVSA-N
XLogP6.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.34
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide
CID 71489972
3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid
CID 79431080
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
2-(4-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991336
(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol
CID 101373003
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline
CID 71489112
1-(2-bromo-5-fluorophenyl)-3-phenylbutan-2-ol
CID 65149561
3-(2-bromo-5-fluorophenyl)-2-methyl-1-phenylpropan-1-ol
CID 104846213
(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
CID 101421459

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 71489976) is N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is COc1ccc(N[C@H](c2ccccc2)[C@H](Cc2cc(F)ccc2Br)NC(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is FKXQVQMZADWGNZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H21BrF4N2O2/c1-33-19-10-8-18(9-11-19)30-22(15-5-3-2-4-6-15)21(31-23(32)24(27,28)29)14-16-13-17(26)7-12-20(16)25/h2-13,21-22,30H,14H2,1H3,(H,31,32)/t21-,22+/m0/s1.
What are the key properties of N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 525.34 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 71489976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).