(2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide

C20H18F3N3O — CID 59868559

IUPAC(2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCN[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C20H18F3N3O/c1-24-18(10-13-6-8-15(9-7-13)20(21,22)23)19(27)26-16-11-14-4-2-3-5-17(14)25-12-16/h2-9,11-12,18,24H,10H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyNNRDKKMPZNWHDT-SFHVURJKSA-N
MW373.38 g/mol
LogP4.02
Rot. Bonds5

About (2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide

(2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 59868559) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID59868559
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name(2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCN[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C20H18F3N3O/c1-24-18(10-13-6-8-15(9-7-13)20(21,22)23)19(27)26-16-11-14-4-2-3-5-17(14)25-12-16/h2-9,11-12,18,24H,10H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyNNRDKKMPZNWHDT-SFHVURJKSA-N
XLogP4.02
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2,4,6-triamino-4-(2-aminoethyl)-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide
CID 46223454
2,5-diamino-4-(aminomethyl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
CID 46221891
2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide
CID 91017667
(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
CID 59366902
(2S)-2-[[amino-[2-[bis(2-aminoethyl)amino]-2-oxoethyl]carbamoyl]amino]-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide;tetrahydrochloride
CID 171924616
(2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
CID 143988382
(2S)-2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide
CID 59367065
bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(carboxymethyl)azanium
CID 88564738
N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
CID 136504576
(3S,4R)-3,4-diamino-N-[(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butyl]pyrrolidine-1-carboxamide
CID 46221895
tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate
CID 59366981
4-amino-N,N-bis(2-aminoethyl)-4-formyl-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanamide
CID 91247146

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide (CID 59868559) is (2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide is CN[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is NNRDKKMPZNWHDT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-24-18(10-13-6-8-15(9-7-13)20(21,22)23)19(27)26-16-11-14-4-2-3-5-17(14)25-12-16/h2-9,11-12,18,24H,10H2,1H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide?
(2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 373.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 59868559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).