(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide

C20H17F4N3O2 — CID 145175272

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide
SMILESN#Cc1ccc(NC(=O)[C@@H](O)CN2CCc3ccc(F)cc3C2)cc1C(F)(F)F
InChIInChI=1S/C20H17F4N3O2/c21-15-3-1-12-5-6-27(10-14(12)7-15)11-18(28)19(29)26-16-4-2-13(9-25)17(8-16)20(22,23)24/h1-4,7-8,18,28H,5-6,10-11H2,(H,26,29)/t18-/m0/s1
InChIKeyZZSDHCUJKDGWIQ-SFHVURJKSA-N
MW407.37 g/mol
LogP3.07
Rot. Bonds4

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide (PubChem CID 145175272) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide
PubChem CID145175272
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide
SMILESN#Cc1ccc(NC(=O)[C@@H](O)CN2CCc3ccc(F)cc3C2)cc1C(F)(F)F
InChIInChI=1S/C20H17F4N3O2/c21-15-3-1-12-5-6-27(10-14(12)7-15)11-18(28)19(29)26-16-4-2-13(9-25)17(8-16)20(22,23)24/h1-4,7-8,18,28H,5-6,10-11H2,(H,26,29)/t18-/m0/s1
InChIKeyZZSDHCUJKDGWIQ-SFHVURJKSA-N
XLogP3.07
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-2,3-dihydroindol-1-yl)-2-hydroxypropanamide
CID 145175280
acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 145175325
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
N-[4-cyano-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide
CID 11417179
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoroindol-1-yl)-2-hydroxypropanamide
CID 145175327
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401
(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
CID 159924354
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide
CID 153366055
(2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 167284258

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide (CID 145175272) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide is N#Cc1ccc(NC(=O)[C@@H](O)CN2CCc3ccc(F)cc3C2)cc1C(F)(F)F.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide?
The InChIKey is ZZSDHCUJKDGWIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c21-15-3-1-12-5-6-27(10-14(12)7-15)11-18(28)19(29)26-16-4-2-13(9-25)17(8-16)20(22,23)24/h1-4,7-8,18,28H,5-6,10-11H2,(H,26,29)/t18-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide has a molecular weight of 407.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide is sourced from PubChem (CID 145175272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).