(2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C21H19F6N3O3 — CID 5497044

IUPAC(2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F6N3O3/c1-12(17(31)29-15-9-7-14(8-10-15)20(22,23)24)28-18(32)16(30-19(33)21(25,26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t12-,16-/m0/s1
InChIKeyYVHDCJDFGBMJNF-LRDDRELGSA-N
MW475.39 g/mol
LogP3.44
Rot. Bonds7

About (2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

(2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 5497044) has the molecular formula C21H19F6N3O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID5497044
Molecular FormulaC21H19F6N3O3
Molecular Weight475.39 g/mol
Exact Mass475.13
IUPAC Name(2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F6N3O3/c1-12(17(31)29-15-9-7-14(8-10-15)20(22,23)24)28-18(32)16(30-19(33)21(25,26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t12-,16-/m0/s1
InChIKeyYVHDCJDFGBMJNF-LRDDRELGSA-N
XLogP3.44
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 5497044) is (2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is YVHDCJDFGBMJNF-LRDDRELGSA-N. The full InChI is InChI=1S/C21H19F6N3O3/c1-12(17(31)29-15-9-7-14(8-10-15)20(22,23)24)28-18(32)16(30-19(33)21(25,26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t12-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
(2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 475.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 5497044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).