2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one

C23H22F3N3O — CID 135431625

IUPAC2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)18-9-7-16(8-10-18)17-11-14-29(15-12-17)13-3-6-21-27-20-5-2-1-4-19(20)22(30)28-21/h1-2,4-5,7-11H,3,6,12-15H2,(H,27,28,30)
InChIKeyPGGINJKNXRCTFV-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.66
Rot. Bonds5

About 2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one

2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one (PubChem CID 135431625) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one
PubChem CID135431625
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)18-9-7-16(8-10-18)17-11-14-29(15-12-17)13-3-6-21-27-20-5-2-1-4-19(20)22(30)28-21/h1-2,4-5,7-11H,3,6,12-15H2,(H,27,28,30)
InChIKeyPGGINJKNXRCTFV-UHFFFAOYSA-N
XLogP4.66
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one (CID 135431625) is 2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one is O=c1[nH]c(CCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one?
The InChIKey is PGGINJKNXRCTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)18-9-7-16(8-10-18)17-11-14-29(15-12-17)13-3-6-21-27-20-5-2-1-4-19(20)22(30)28-21/h1-2,4-5,7-11H,3,6,12-15H2,(H,27,28,30).
What are the key properties of 2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one?
2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one has a molecular weight of 413.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135431625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).