N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

C20H18F3N3OS — CID 46815815

IUPACN-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESCC(Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C20H18F3N3OS/c1-12(14-8-4-3-5-9-14)24-17(27)13(2)28-18-15-10-6-7-11-16(15)25-19(26-18)20(21,22)23/h3-13H,1-2H3,(H,24,27)
InChIKeyYAXWIAYOKWBUQL-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.01
Rot. Bonds5

About N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (PubChem CID 46815815) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
PubChem CID46815815
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC NameN-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESCC(Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C20H18F3N3OS/c1-12(14-8-4-3-5-9-14)24-17(27)13(2)28-18-15-10-6-7-11-16(15)25-19(26-18)20(21,22)23/h3-13H,1-2H3,(H,24,27)
InChIKeyYAXWIAYOKWBUQL-UHFFFAOYSA-N
XLogP5.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
(2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308147
(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308123
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145349
N-naphthalen-2-yl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 18291106
(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308126
N-(4-bromo-2-fluorophenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24500335
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 27976022
N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 43015451
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 41080940
(2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 41131795
(2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308160

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The IUPAC name of N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (CID 46815815) is N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The canonical SMILES for N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is CC(Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NC(C)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The InChIKey is YAXWIAYOKWBUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-12(14-8-4-3-5-9-14)24-17(27)13(2)28-18-15-10-6-7-11-16(15)25-19(26-18)20(21,22)23/h3-13H,1-2H3,(H,24,27).
What are the key properties of N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide has a molecular weight of 405.45 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 46815815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).