3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

C28H27F3N4O3 — CID 24961613

IUPAC3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1cc(C(=O)c2cc(C)c(O)c(C(F)(F)F)c2)cc(N2CCC(N3Cc4ccccc4NC3=O)CC2)n1
InChIInChI=1S/C28H27F3N4O3/c1-16-11-19(13-22(25(16)36)28(29,30)31)26(37)20-12-17(2)32-24(14-20)34-9-7-21(8-10-34)35-15-18-5-3-4-6-23(18)33-27(35)38/h3-6,11-14,21,36H,7-10,15H2,1-2H3,(H,33,38)
InChIKeySVVBJLXVWXHFKM-UHFFFAOYSA-N
MW524.54 g/mol
LogP5.67
Rot. Bonds4

About 3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 24961613) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID24961613
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Name3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1cc(C(=O)c2cc(C)c(O)c(C(F)(F)F)c2)cc(N2CCC(N3Cc4ccccc4NC3=O)CC2)n1
InChIInChI=1S/C28H27F3N4O3/c1-16-11-19(13-22(25(16)36)28(29,30)31)26(37)20-12-17(2)32-24(14-20)34-9-7-21(8-10-34)35-15-18-5-3-4-6-23(18)33-27(35)38/h3-6,11-14,21,36H,7-10,15H2,1-2H3,(H,33,38)
InChIKeySVVBJLXVWXHFKM-UHFFFAOYSA-N
XLogP5.67
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 24961613) is 3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is Cc1cc(C(=O)c2cc(C)c(O)c(C(F)(F)F)c2)cc(N2CCC(N3Cc4ccccc4NC3=O)CC2)n1.
What is the InChIKey of 3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is SVVBJLXVWXHFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-16-11-19(13-22(25(16)36)28(29,30)31)26(37)20-12-17(2)32-24(14-20)34-9-7-21(8-10-34)35-15-18-5-3-4-6-23(18)33-27(35)38/h3-6,11-14,21,36H,7-10,15H2,1-2H3,(H,33,38).
What are the key properties of 3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 524.54 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[4-hydroxy-3-methyl-5-(trifluoromethyl)benzoyl]-6-methyl-2-pyridinyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 24961613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).