(2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

C20H14F6N4O2S — CID 41131795

IUPAC(2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H14F6N4O2S/c1-9(17(32)27-8-14(31)28-13-7-6-11(21)15(22)16(13)23)33-18-10-4-2-3-5-12(10)29-19(30-18)20(24,25)26/h2-7,9H,8H2,1H3,(H,27,32)(H,28,31)/t9-/m0/s1
InChIKeyFULWCDRHHGIQHO-VIFPVBQESA-N
MW488.41 g/mol
LogP4.30
Rot. Bonds6

About (2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

(2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (PubChem CID 41131795) has the molecular formula C20H14F6N4O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is (2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
PubChem CID41131795
Molecular FormulaC20H14F6N4O2S
Molecular Weight488.41 g/mol
Exact Mass488.07
IUPAC Name(2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H14F6N4O2S/c1-9(17(32)27-8-14(31)28-13-7-6-11(21)15(22)16(13)23)33-18-10-4-2-3-5-12(10)29-19(30-18)20(24,25)26/h2-7,9H,8H2,1H3,(H,27,32)(H,28,31)/t9-/m0/s1
InChIKeyFULWCDRHHGIQHO-VIFPVBQESA-N
XLogP4.30
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24500335
(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308123
(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308126
(2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308147
(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-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 43015451
2-[1-(2-fluorophenyl)ethylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 49154304
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 2515229
N-[2-(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 60545390
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (CID 41131795) is (2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of (2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The InChIKey is FULWCDRHHGIQHO-VIFPVBQESA-N. The full InChI is InChI=1S/C20H14F6N4O2S/c1-9(17(32)27-8-14(31)28-13-7-6-11(21)15(22)16(13)23)33-18-10-4-2-3-5-12(10)29-19(30-18)20(24,25)26/h2-7,9H,8H2,1H3,(H,27,32)(H,28,31)/t9-/m0/s1.
What are the key properties of (2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
(2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide has a molecular weight of 488.41 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 41131795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).