3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one

C26H25F4N5O — CID 139330285

IUPAC3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3nccnc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C26H25F4N5O/c1-17-5-4-8-21(27)23(17)33-13-9-19(10-14-33)34-16-22-24(32-12-11-31-22)35(25(34)36)15-18-6-2-3-7-20(18)26(28,29)30/h2-8,11-12,19H,9-10,13-16H2,1H3
InChIKeyQAZUBYJUDOWVQU-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.55
Rot. Bonds4

About 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one

3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one (PubChem CID 139330285) has the molecular formula C26H25F4N5O and a molecular weight of 499.51 g/mol. Its IUPAC name is 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one.

Molecular Properties

Compound Name3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one
PubChem CID139330285
Molecular FormulaC26H25F4N5O
Molecular Weight499.51 g/mol
Exact Mass499.20
IUPAC Name3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3nccnc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C26H25F4N5O/c1-17-5-4-8-21(27)23(17)33-13-9-19(10-14-33)34-16-22-24(32-12-11-31-22)35(25(34)36)15-18-6-2-3-7-20(18)26(28,29)30/h2-8,11-12,19H,9-10,13-16H2,1H3
InChIKeyQAZUBYJUDOWVQU-UHFFFAOYSA-N
XLogP5.55
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one with MolForge

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Related Compounds

1-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
(R)-4-(2-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-3(4H)-yl)-N-(2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)piperidine-1-carboxamide
CID 11456102
7,8-difluoro-4-[[(2-methylphenyl)methyl-pyrazin-2-ylamino]methyl]-1H-quinolin-2-one
CID 25212418
(5R)-N-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide
CID 25234753
1-(Isoquinolin-4-yl)-3-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)urea
CID 71237137
1-((2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)-3-(quinolin-3-yl)urea
CID 71237213
4-(2-Trifluoromethyl-phenyl)-piperazine-1-carboxylic acid isoquinolin-3-ylamide
CID 44387778
1-[(2S,4R)-6-fluoro-2-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 168278247
5-[[(2S,4R)-1-acetyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyrazine-2-carbonitrile
CID 168288736
1-[(2S,4R)-2-methyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 168294354
9-Quinoxalin-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 53259114
3-methyl-9-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 89589905

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one?
The IUPAC name of 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one (CID 139330285) is 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one.
What is the SMILES notation for 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one?
The canonical SMILES for 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one is Cc1cccc(F)c1N1CCC(N2Cc3nccnc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1.
What is the InChIKey of 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one?
The InChIKey is QAZUBYJUDOWVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O/c1-17-5-4-8-21(27)23(17)33-13-9-19(10-14-33)34-16-22-24(32-12-11-31-22)35(25(34)36)15-18-6-2-3-7-20(18)26(28,29)30/h2-8,11-12,19H,9-10,13-16H2,1H3.
What are the key properties of 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one?
3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one has a molecular weight of 499.51 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pteridin-2-one is sourced from PubChem (CID 139330285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).