(4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

C27H26F3N3O2 — CID 42647276

IUPAC(4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)/t25-/m0/s1
InChIKeyIJUMFEAYOMCXAQ-VWLOTQADSA-N
MW481.52 g/mol
LogP6.19
Rot. Bonds5

About (4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

(4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 42647276) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is (4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID42647276
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)/t25-/m0/s1
InChIKeyIJUMFEAYOMCXAQ-VWLOTQADSA-N
XLogP6.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of (4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 42647276) is (4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is O=C1Nc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of (4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is IJUMFEAYOMCXAQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)/t25-/m0/s1.
What are the key properties of (4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
(4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 481.52 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 42647276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).