3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

C26H28F3N5O — CID 121379978

IUPAC3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1c(CN2CCC(N3Cc4ccccc4NC3=O)CC2)nc(-c2ccc(C(F)(F)F)cc2)n1C
InChIInChI=1S/C26H28F3N5O/c1-17-23(30-24(32(17)2)18-7-9-20(10-8-18)26(27,28)29)16-33-13-11-21(12-14-33)34-15-19-5-3-4-6-22(19)31-25(34)35/h3-10,21H,11-16H2,1-2H3,(H,31,35)
InChIKeyIWQQGYBLSHZHJE-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.43
Rot. Bonds4

About 3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 121379978) has the molecular formula C26H28F3N5O and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID121379978
Molecular FormulaC26H28F3N5O
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1c(CN2CCC(N3Cc4ccccc4NC3=O)CC2)nc(-c2ccc(C(F)(F)F)cc2)n1C
InChIInChI=1S/C26H28F3N5O/c1-17-23(30-24(32(17)2)18-7-9-20(10-8-18)26(27,28)29)16-33-13-11-21(12-14-33)34-15-19-5-3-4-6-22(19)31-25(34)35/h3-10,21H,11-16H2,1-2H3,(H,31,35)
InChIKeyIWQQGYBLSHZHJE-UHFFFAOYSA-N
XLogP5.43
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 121379978) is 3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is Cc1c(CN2CCC(N3Cc4ccccc4NC3=O)CC2)nc(-c2ccc(C(F)(F)F)cc2)n1C.
What is the InChIKey of 3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is IWQQGYBLSHZHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O/c1-17-23(30-24(32(17)2)18-7-9-20(10-8-18)26(27,28)29)16-33-13-11-21(12-14-33)34-15-19-5-3-4-6-22(19)31-25(34)35/h3-10,21H,11-16H2,1-2H3,(H,31,35).
What are the key properties of 3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 483.54 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 121379978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).