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

C24H25F3N6O — CID 121379956

IUPAC3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCn1nc(CN2CCC(N3Cc4ccccc4NC3=O)CC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N6O/c1-31-22(16-6-8-18(9-7-16)24(25,26)27)29-21(30-31)15-32-12-10-19(11-13-32)33-14-17-4-2-3-5-20(17)28-23(33)34/h2-9,19H,10-15H2,1H3,(H,28,34)
InChIKeyBBNFJPUCGCKWEY-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.51
Rot. Bonds4

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

3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 121379956) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID121379956
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCn1nc(CN2CCC(N3Cc4ccccc4NC3=O)CC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N6O/c1-31-22(16-6-8-18(9-7-16)24(25,26)27)29-21(30-31)15-32-12-10-19(11-13-32)33-14-17-4-2-3-5-20(17)28-23(33)34/h2-9,19H,10-15H2,1H3,(H,28,34)
InChIKeyBBNFJPUCGCKWEY-UHFFFAOYSA-N
XLogP4.51
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one with MolForge

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Related Compounds

N-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxamide
CID 9549989
2-(4-methylphenyl)-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 135416471
4-[3-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3237324
N-(3-Fluorophenyl)-2-[2-(3-methylphenyl)-5-oxo-5H,6H-[1,2,4]triazolo[1,5-C]quinazolin-6-YL]acetamide
CID 16032967
4-(2-fluorophenyl)-7-oxo-N-phenyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxamide
CID 136035271
US10172843, Example 65
CID 121379942
US10172843, Example 62
CID 121379950
US10172843, Example 71
CID 121379978
US10172843, Example 76
CID 121379985
US10172843, Example 53
CID 121380002
US10172843, Example 25
CID 121380008
US10172843, Example 47
CID 121380018

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 121379956) is 3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is Cn1nc(CN2CCC(N3Cc4ccccc4NC3=O)CC2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is BBNFJPUCGCKWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-31-22(16-6-8-18(9-7-16)24(25,26)27)29-21(30-31)15-32-12-10-19(11-13-32)33-14-17-4-2-3-5-20(17)28-23(33)34/h2-9,19H,10-15H2,1H3,(H,28,34).
What are the key properties of 3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 470.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 121379956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).