N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C29H23ClF3N3O2 — CID 86593378

IUPACN-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESNC(C(=O)NCc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C29H23ClF3N3O2/c30-24-16-18(17-35-28(38)26(34)20-6-2-1-3-7-20)10-15-25(24)36-27(37)23-9-5-4-8-22(23)19-11-13-21(14-12-19)29(31,32)33/h1-16,26H,17,34H2,(H,35,38)(H,36,37)
InChIKeyUZRJSIPYPQSTCK-UHFFFAOYSA-N
MW537.97 g/mol
LogP6.59
Rot. Bonds7

About N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 86593378) has the molecular formula C29H23ClF3N3O2 and a molecular weight of 537.97 g/mol. Its IUPAC name is N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID86593378
Molecular FormulaC29H23ClF3N3O2
Molecular Weight537.97 g/mol
Exact Mass537.14
IUPAC NameN-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESNC(C(=O)NCc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C29H23ClF3N3O2/c30-24-16-18(17-35-28(38)26(34)20-6-2-1-3-7-20)10-15-25(24)36-27(37)23-9-5-4-8-22(23)19-11-13-21(14-12-19)29(31,32)33/h1-16,26H,17,34H2,(H,35,38)(H,36,37)
InChIKeyUZRJSIPYPQSTCK-UHFFFAOYSA-N
XLogP6.59
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.97
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 23130330
N-[4-[[[2-(pentanoylamino)-2-phenylacetyl]amino]methyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91347044
2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90719564
2-[3-propan-2-yloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 91312741
[(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 23641792
3-methyl-N-[2-oxo-2-(pentan-3-ylamino)-1-phenylethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 91409257
N-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2121231
N-[(4-chlorophenyl)methyl]-2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylamino]acetamide
CID 68967185
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 46535520
2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90737113
2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 150510670
ethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-3-methylbutanoate
CID 70884998

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 86593378) is N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is NC(C(=O)NCc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(Cl)c1)c1ccccc1.
What is the InChIKey of N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UZRJSIPYPQSTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O2/c30-24-16-18(17-35-28(38)26(34)20-6-2-1-3-7-20)10-15-25(24)36-27(37)23-9-5-4-8-22(23)19-11-13-21(14-12-19)29(31,32)33/h1-16,26H,17,34H2,(H,35,38)(H,36,37).
What are the key properties of N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 537.97 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2-amino-2-phenylacetyl)amino]methyl]-2-chlorophenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 86593378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).