3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C19H18F3N3O3 — CID 87040115

IUPAC3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)N[C@@H](C)C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H18F3N3O3/c1-11(23-12(2)26)17(27)24-15-7-3-5-13(9-15)18(28)25-16-8-4-6-14(10-16)19(20,21)22/h3-11H,1-2H3,(H,23,26)(H,24,27)(H,25,28)/t11-/m0/s1
InChIKeyJRJDNTQPNMRBGK-NSHDSACASA-N
MW393.37 g/mol
LogP3.42
Rot. Bonds5

About 3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 87040115) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID87040115
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)N[C@@H](C)C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H18F3N3O3/c1-11(23-12(2)26)17(27)24-15-7-3-5-13(9-15)18(28)25-16-8-4-6-14(10-16)19(20,21)22/h3-11H,1-2H3,(H,23,26)(H,24,27)(H,25,28)/t11-/m0/s1
InChIKeyJRJDNTQPNMRBGK-NSHDSACASA-N
XLogP3.42
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
N-[(2R)-1-oxo-1-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propan-2-yl]furan-2-carboxamide
CID 30341754
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
3-(2-acetamidopropanoylamino)benzoic acid
CID 43350881
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
3-acetamido-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 47004839
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
N-[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 119775990
3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54833107
N-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 42561579

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 87040115) is 3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is CC(=O)N[C@@H](C)C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JRJDNTQPNMRBGK-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-11(23-12(2)26)17(27)24-15-7-3-5-13(9-15)18(28)25-16-8-4-6-14(10-16)19(20,21)22/h3-11H,1-2H3,(H,23,26)(H,24,27)(H,25,28)/t11-/m0/s1.
What are the key properties of 3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 393.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-acetamidopropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 87040115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).