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

C25H26F3N5O — CID 121379970

IUPAC3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1CN1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C25H26F3N5O/c1-17-19(16-33(30-17)22-8-6-20(7-9-22)25(26,27)28)14-31-12-10-21(11-13-31)32-15-18-4-2-3-5-23(18)29-24(32)34/h2-9,16,21H,10-15H2,1H3,(H,29,34)
InChIKeyNJTJBNWKCDTLRU-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.21
Rot. Bonds4

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

3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 121379970) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is 3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID121379970
Molecular FormulaC25H26F3N5O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC Name3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)cc1CN1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C25H26F3N5O/c1-17-19(16-33(30-17)22-8-6-20(7-9-22)25(26,27)28)14-31-12-10-21(11-13-31)32-15-18-4-2-3-5-23(18)29-24(32)34/h2-9,16,21H,10-15H2,1H3,(H,29,34)
InChIKeyNJTJBNWKCDTLRU-UHFFFAOYSA-N
XLogP5.21
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-dimethylphenyl)-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2812810
5-[4-(4-methylpiperazino)phenyl]-N-phenyl-1H-pyrazole-1-carboxamide
CID 4264966
1-Cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10646964
1-Cycloheptyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10765097
1-Cycloheptyl-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 11797565
(3,4-dihydroquinolin-1(2H)-yl)(4-(1-methyl-1H-pyrazol-4-yl)piperidin-1-yl)methanone
CID 54580341
(4-(1H-pyrazol-3-yl)piperidin-1-yl)(3,4-dihydroquinolin-1(2H)-yl)methanone
CID 54581343
1-(1-phenyl-2-(1H-pyrazol-1-yl)ethyl)-3-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)urea
CID 45273801
1-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-phenylethyl)-3-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)urea
CID 45273802
5-[4-(4-Methyl-1-piperazinyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-1-carboxamide
CID 4552721
1-benzyl-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696317
6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one
CID 59410478

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 121379970) is 3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1CN1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of 3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is NJTJBNWKCDTLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O/c1-17-19(16-33(30-17)22-8-6-20(7-9-22)25(26,27)28)14-31-12-10-21(11-13-31)32-15-18-4-2-3-5-23(18)29-24(32)34/h2-9,16,21H,10-15H2,1H3,(H,29,34).
What are the key properties of 3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 469.51 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 121379970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).