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

C25H25F4N5O — CID 121380008

IUPAC7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(N2Cc3ccc(F)cc3NC2=O)CC1
InChIInChI=1S/C25H25F4N5O/c1-15-22(31-23(30-15)16-2-5-18(6-3-16)25(27,28)29)14-33-10-8-20(9-11-33)34-13-17-4-7-19(26)12-21(17)32-24(34)35/h2-7,12,20H,8-11,13-14H2,1H3,(H,30,31)(H,32,35)
InChIKeyMILGBZKHEJPIMV-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.56
Rot. Bonds4

About 7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 121380008) has the molecular formula C25H25F4N5O and a molecular weight of 487.50 g/mol. Its IUPAC name is 7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID121380008
Molecular FormulaC25H25F4N5O
Molecular Weight487.50 g/mol
Exact Mass487.20
IUPAC Name7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(N2Cc3ccc(F)cc3NC2=O)CC1
InChIInChI=1S/C25H25F4N5O/c1-15-22(31-23(30-15)16-2-5-18(6-3-16)25(27,28)29)14-33-10-8-20(9-11-33)34-13-17-4-7-19(26)12-21(17)32-24(34)35/h2-7,12,20H,8-11,13-14H2,1H3,(H,30,31)(H,32,35)
InChIKeyMILGBZKHEJPIMV-UHFFFAOYSA-N
XLogP5.56
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one with MolForge

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Related Compounds

4-(2-Fluorophenyl)-12-[1-(4-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 10873204
4-(2-Fluorophenyl)-12-[1-(2-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 10949539
4-(2-Fluorophenyl)-12-[1-(3-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11080009
N'-(2,4-difluorophenyl)-N-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-N-heptylurea
CID 11757792
1-[bis(4-fluorophenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine
CID 15067827
N-(4-fluorophenyl)-8-(4-(trifluoro methyl)phenyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxamide
CID 25234909
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 57539031
6-fluoro-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-quinolin-2-one
CID 135980563
5-fluoro-3-[5-(2-piperidin-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-quinolin-2-one
CID 135980567
6-fluoro-3-[5-(2-piperidin-1-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-quinolin-2-one
CID 135980575
(3,5-dimethylpiperazin-1-yl)-[7-fluoro-3-(4-fluorophenyl)-4H-imidazo[1,5-a]quinoxalin-5-yl]methanone
CID 10574287
(3,5-dimethylpiperazin-1-yl)-[3-(4-fluorophenyl)-4H-imidazo[1,5-a]quinoxalin-5-yl]methanone
CID 10644977

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 121380008) is 7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(N2Cc3ccc(F)cc3NC2=O)CC1.
What is the InChIKey of 7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is MILGBZKHEJPIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O/c1-15-22(31-23(30-15)16-2-5-18(6-3-16)25(27,28)29)14-33-10-8-20(9-11-33)34-13-17-4-7-19(26)12-21(17)32-24(34)35/h2-7,12,20H,8-11,13-14H2,1H3,(H,30,31)(H,32,35).
What are the key properties of 7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 487.50 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 121380008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).