(4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one

C19H16ClF3N2O — CID 11025327

IUPAC(4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one
SMILESC=C[C@@]1(C(F)(F)F)c2cc(Cl)ccc2NC(=O)N1[C@H](C)c1ccccc1
InChIInChI=1S/C19H16ClF3N2O/c1-3-18(19(21,22)23)15-11-14(20)9-10-16(15)24-17(26)25(18)12(2)13-7-5-4-6-8-13/h3-12H,1H2,2H3,(H,24,26)/t12-,18+/m1/s1
InChIKeyMMESVTNXOLNYIB-XIKOKIGWSA-N
MW380.80 g/mol
LogP5.89
Rot. Bonds3

About (4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one

(4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one (PubChem CID 11025327) has the molecular formula C19H16ClF3N2O and a molecular weight of 380.80 g/mol. Its IUPAC name is (4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one
PubChem CID11025327
Molecular FormulaC19H16ClF3N2O
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name(4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one
SMILESC=C[C@@]1(C(F)(F)F)c2cc(Cl)ccc2NC(=O)N1[C@H](C)c1ccccc1
InChIInChI=1S/C19H16ClF3N2O/c1-3-18(19(21,22)23)15-11-14(20)9-10-16(15)24-17(26)25(18)12(2)13-7-5-4-6-8-13/h3-12H,1H2,2H3,(H,24,26)/t12-,18+/m1/s1
InChIKeyMMESVTNXOLNYIB-XIKOKIGWSA-N
XLogP5.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.80
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one with MolForge

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Related Compounds

Dpc 961
CID 474120
Dpc 083
CID 5327770
N-(3-Chlorophenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 594820
2-Chloro-9,10-dihydro-N,N-dimethyl-9-acridinepropanamine
CID 21382
6-Chloro-4-cyclopropyl-4-(2-phenylethynyl)-1,3-dihydroquinazolin-2-one
CID 455475
6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477003
4-But-1-ynyl-6-chloro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 477004
6-Chloro-4-(3-methylbut-1-yn-1-yl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477005
6-Chloro-4-(phenylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477006
6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 44399582
(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 477009
N-(4-chlorophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 846926

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one?
The IUPAC name of (4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one (CID 11025327) is (4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one?
The canonical SMILES for (4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one is C=C[C@@]1(C(F)(F)F)c2cc(Cl)ccc2NC(=O)N1[C@H](C)c1ccccc1.
What is the InChIKey of (4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one?
The InChIKey is MMESVTNXOLNYIB-XIKOKIGWSA-N. The full InChI is InChI=1S/C19H16ClF3N2O/c1-3-18(19(21,22)23)15-11-14(20)9-10-16(15)24-17(26)25(18)12(2)13-7-5-4-6-8-13/h3-12H,1H2,2H3,(H,24,26)/t12-,18+/m1/s1.
What are the key properties of (4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one?
(4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one has a molecular weight of 380.80 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-ethenyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11025327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).