2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one

C27H32F3N3O2 — CID 143174793

IUPAC2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
SMILESCC(C)c1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C27H32F3N3O2/c1-17(2)25-31-24-12-9-21(20-7-10-22(11-8-20)35-27(28,29)30)14-23(24)26(34)33(25)16-19-6-5-13-32(15-19)18(3)4/h7-12,14,17-19H,5-6,13,15-16H2,1-4H3/t19-/m0/s1
InChIKeyKHGMNOWESYKNQP-IBGZPJMESA-N
MW487.57 g/mol
LogP6.21
Rot. Bonds6

About 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one

2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one (PubChem CID 143174793) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
PubChem CID143174793
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
SMILESCC(C)c1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C27H32F3N3O2/c1-17(2)25-31-24-12-9-21(20-7-10-22(11-8-20)35-27(28,29)30)14-23(24)26(34)33(25)16-19-6-5-13-32(15-19)18(3)4/h7-12,14,17-19H,5-6,13,15-16H2,1-4H3/t19-/m0/s1
InChIKeyKHGMNOWESYKNQP-IBGZPJMESA-N
XLogP6.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Yil781
CID 23631116
2-(4-(3-(piperidin-1-yl)propoxy)phenyl)-3-propylquinazolin-4(3H)-one
CID 11502343
3-Methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11516386
3-Isopropyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11668594
3-Ethyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11689687
(S)-6-(4-fluorophenoxy)-3-((1-isopropylpiperidin-3-yl)methyl)-2-o-tolylquinazolin-4(3H)-one
CID 23631112
6-(4-fluorophenoxy)-3-[(1-isopropylpiperidin-3-yl)methyl]-2-(2-methylphenyl)quinazolin-4(3H)-one
CID 23631385
2-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-3-methyl-8-(trifluoromethyl)quinazolin-4(3H)-one
CID 44563137
(6aS)-2-(4-methoxyphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 9948473
3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4(3H)-one
CID 11698007
(R)-6-(4-fluorophenoxy)-3-((1-isopropylpiperidin-3-yl)methyl)-2-o-tolylquinazolin-4(3H)-one
CID 44428657
N-[(3-methoxyphenyl)methyl]-4-oxo-6-(trifluoromethyl)-3H-quinazoline-2-carboxamide
CID 136379512

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The IUPAC name of 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one (CID 143174793) is 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one is CC(C)c1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1.
What is the InChIKey of 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The InChIKey is KHGMNOWESYKNQP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32F3N3O2/c1-17(2)25-31-24-12-9-21(20-7-10-22(11-8-20)35-27(28,29)30)14-23(24)26(34)33(25)16-19-6-5-13-32(15-19)18(3)4/h7-12,14,17-19H,5-6,13,15-16H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one has a molecular weight of 487.57 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 143174793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).