(2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

C20H18F3N3OS — CID 9308147

IUPAC(2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C20H18F3N3OS/c1-11-7-6-8-12(2)16(11)25-17(27)13(3)28-18-14-9-4-5-10-15(14)24-19(26-18)20(21,22)23/h4-10,13H,1-3H3,(H,25,27)/t13-/m1/s1
InChIKeyHPYOJTZJXGHGCY-CYBMUJFWSA-N
MW405.45 g/mol
LogP5.38
Rot. Bonds4

About (2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

(2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (PubChem CID 9308147) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is (2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
PubChem CID9308147
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name(2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C20H18F3N3OS/c1-11-7-6-8-12(2)16(11)25-17(27)13(3)28-18-14-9-4-5-10-15(14)24-19(26-18)20(21,22)23/h4-10,13H,1-3H3,(H,25,27)/t13-/m1/s1
InChIKeyHPYOJTZJXGHGCY-CYBMUJFWSA-N
XLogP5.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308126
(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46815815
N-naphthalen-2-yl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 18291106
N-(4-bromo-2-fluorophenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24500335
N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 43015451
(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308123
(2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 41131795
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 27976022
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 41080940
(2R)-N-(4-acetamidophenyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7133858
2-(2-tert-butylquinazolin-4-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 1442402

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (CID 9308147) is (2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of (2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The InChIKey is HPYOJTZJXGHGCY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-11-7-6-8-12(2)16(11)25-17(27)13(3)28-18-14-9-4-5-10-15(14)24-19(26-18)20(21,22)23/h4-10,13H,1-3H3,(H,25,27)/t13-/m1/s1.
What are the key properties of (2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
(2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide has a molecular weight of 405.45 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 9308147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).