(7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one

C27H25F3N4O — CID 40814764

IUPAC(7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1C[C@@H](/C=C/c2ccccc2)Cc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ncc21
InChIInChI=1S/C27H25F3N4O/c28-27(29,30)21-7-4-8-22(17-21)33-11-13-34(14-12-33)26-31-18-23-24(32-26)15-20(16-25(23)35)10-9-19-5-2-1-3-6-19/h1-10,17-18,20H,11-16H2/b10-9+/t20-/m0/s1
InChIKeyNAYOXRWTGKPNEX-XTXLJPNXSA-N
MW478.52 g/mol
LogP5.28
Rot. Bonds4

About (7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one

(7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 40814764) has the molecular formula C27H25F3N4O and a molecular weight of 478.52 g/mol. Its IUPAC name is (7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID40814764
Molecular FormulaC27H25F3N4O
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name(7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1C[C@@H](/C=C/c2ccccc2)Cc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ncc21
InChIInChI=1S/C27H25F3N4O/c28-27(29,30)21-7-4-8-22(17-21)33-11-13-34(14-12-33)26-31-18-23-24(32-26)15-20(16-25(23)35)10-9-19-5-2-1-3-6-19/h1-10,17-18,20H,11-16H2/b10-9+/t20-/m0/s1
InChIKeyNAYOXRWTGKPNEX-XTXLJPNXSA-N
XLogP5.28
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 17190243
(7R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-7-(2-hydroxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 41026673
2,4-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 58269761
5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4299131
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione
CID 54007801
2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]indene-1,3-dione
CID 15990234
3-phenyl-5-(2-phenylethenyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 3688363
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
(9S)-9-[(E)-2-phenylethenyl]-3-piperidin-1-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135928164
5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione
CID 18408816
3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal
CID 86638388
4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
CID 133302857

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one (CID 40814764) is (7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one is O=C1C[C@@H](/C=C/c2ccccc2)Cc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ncc21.
What is the InChIKey of (7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is NAYOXRWTGKPNEX-XTXLJPNXSA-N. The full InChI is InChI=1S/C27H25F3N4O/c28-27(29,30)21-7-4-8-22(17-21)33-11-13-34(14-12-33)26-31-18-23-24(32-26)15-20(16-25(23)35)10-9-19-5-2-1-3-6-19/h1-10,17-18,20H,11-16H2/b10-9+/t20-/m0/s1.
What are the key properties of (7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one?
(7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 478.52 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(E)-2-phenylethenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 40814764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).