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

C18H16ClF3N2O — CID 10883130

IUPAC(4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one
SMILESC[C@H](c1ccccc1)N1C(=O)Nc2ccc(Cl)cc2[C@@]1(C)C(F)(F)F
InChIInChI=1S/C18H16ClF3N2O/c1-11(12-6-4-3-5-7-12)24-16(25)23-15-9-8-13(19)10-14(15)17(24,2)18(20,21)22/h3-11H,1-2H3,(H,23,25)/t11-,17+/m1/s1
InChIKeyXHNWVFIPXAUAOM-DIFFPNOSSA-N
MW368.79 g/mol
LogP5.73
Rot. Bonds2

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

(4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one (PubChem CID 10883130) has the molecular formula C18H16ClF3N2O and a molecular weight of 368.79 g/mol. Its IUPAC name is (4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one
PubChem CID10883130
Molecular FormulaC18H16ClF3N2O
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Name(4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one
SMILESC[C@H](c1ccccc1)N1C(=O)Nc2ccc(Cl)cc2[C@@]1(C)C(F)(F)F
InChIInChI=1S/C18H16ClF3N2O/c1-11(12-6-4-3-5-7-12)24-16(25)23-15-9-8-13(19)10-14(15)17(24,2)18(20,21)22/h3-11H,1-2H3,(H,23,25)/t11-,17+/m1/s1
InChIKeyXHNWVFIPXAUAOM-DIFFPNOSSA-N
XLogP5.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.79
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4S)-6-chloro-4-methyl-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-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one?
The IUPAC name of (4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one (CID 10883130) is (4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one?
The canonical SMILES for (4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one is C[C@H](c1ccccc1)N1C(=O)Nc2ccc(Cl)cc2[C@@]1(C)C(F)(F)F.
What is the InChIKey of (4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one?
The InChIKey is XHNWVFIPXAUAOM-DIFFPNOSSA-N. The full InChI is InChI=1S/C18H16ClF3N2O/c1-11(12-6-4-3-5-7-12)24-16(25)23-15-9-8-13(19)10-14(15)17(24,2)18(20,21)22/h3-11H,1-2H3,(H,23,25)/t11-,17+/m1/s1.
What are the key properties of (4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one?
(4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one has a molecular weight of 368.79 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-methyl-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 10883130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).