N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide

C25H24BrF3N2O3 — CID 71489972

IUPACN-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(N[C@H](c2ccc(OC)cc2)[C@H](Cc2ccccc2Br)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H24BrF3N2O3/c1-33-19-11-7-16(8-12-19)23(30-18-9-13-20(34-2)14-10-18)22(31-24(32)25(27,28)29)15-17-5-3-4-6-21(17)26/h3-14,22-23,30H,15H2,1-2H3,(H,31,32)/t22-,23+/m0/s1
InChIKeyRBHNQAQBLVFMEE-XZOQPEGZSA-N
MW537.38 g/mol
LogP5.91
Rot. Bonds9

About N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide

N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 71489972) has the molecular formula C25H24BrF3N2O3 and a molecular weight of 537.38 g/mol. Its IUPAC name is N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID71489972
Molecular FormulaC25H24BrF3N2O3
Molecular Weight537.38 g/mol
Exact Mass536.09
IUPAC NameN-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(N[C@H](c2ccc(OC)cc2)[C@H](Cc2ccccc2Br)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H24BrF3N2O3/c1-33-19-11-7-16(8-12-19)23(30-18-9-13-20(34-2)14-10-18)22(31-24(32)25(27,28)29)15-17-5-3-4-6-21(17)26/h3-14,22-23,30H,15H2,1-2H3,(H,31,32)/t22-,23+/m0/s1
InChIKeyRBHNQAQBLVFMEE-XZOQPEGZSA-N
XLogP5.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.38
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 71489976
N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline
CID 71489112
methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate
CID 101439601
2,2,2-trifluoro-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 62733543
2-(2-bromophenyl)-N-(4-methoxyphenyl)acetamide
CID 51057355
(1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 46223762
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 71608922
1-(2-bromophenyl)-3-(4-methoxyphenyl)urea
CID 17267979
2,2,2-trifluoro-N-[1-(4-methoxyphenyl)butan-2-yl]acetamide
CID 15034414
3-(4-methoxyphenyl)-N-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 56689192
ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide (CID 71489972) is N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide is COc1ccc(N[C@H](c2ccc(OC)cc2)[C@H](Cc2ccccc2Br)NC(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is RBHNQAQBLVFMEE-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H24BrF3N2O3/c1-33-19-11-7-16(8-12-19)23(30-18-9-13-20(34-2)14-10-18)22(31-24(32)25(27,28)29)15-17-5-3-4-6-21(17)26/h3-14,22-23,30H,15H2,1-2H3,(H,31,32)/t22-,23+/m0/s1.
What are the key properties of N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 537.38 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 71489972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).