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

C27H30F3N5O — CID 121379950

IUPAC3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCCCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CN1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C27H30F3N5O/c1-2-5-23-24(32-25(31-23)18-8-10-20(11-9-18)27(28,29)30)17-34-14-12-21(13-15-34)35-16-19-6-3-4-7-22(19)33-26(35)36/h3-4,6-11,21H,2,5,12-17H2,1H3,(H,31,32)(H,33,36)
InChIKeyZZTLIVFWIFLWHG-UHFFFAOYSA-N
MW497.57 g/mol
LogP6.06
Rot. Bonds6

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

3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 121379950) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is 3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID121379950
Molecular FormulaC27H30F3N5O
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCCCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CN1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C27H30F3N5O/c1-2-5-23-24(32-25(31-23)18-8-10-20(11-9-18)27(28,29)30)17-34-14-12-21(13-15-34)35-16-19-6-3-4-7-22(19)33-26(35)36/h3-4,6-11,21H,2,5,12-17H2,1H3,(H,31,32)(H,33,36)
InChIKeyZZTLIVFWIFLWHG-UHFFFAOYSA-N
XLogP6.06
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 121379950) is 3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is CCCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CN1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of 3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is ZZTLIVFWIFLWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O/c1-2-5-23-24(32-25(31-23)18-8-10-20(11-9-18)27(28,29)30)17-34-14-12-21(13-15-34)35-16-19-6-3-4-7-22(19)33-26(35)36/h3-4,6-11,21H,2,5,12-17H2,1H3,(H,31,32)(H,33,36).
What are the key properties of 3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 497.57 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 121379950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).