3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

C23H19F3N4O — CID 154694474

IUPAC3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3ncn(Cc4ccc(C(F)(F)F)cc4)c(=O)c3C2)c1
InChIInChI=1S/C23H19F3N4O/c24-23(25,26)19-6-4-16(5-7-19)13-30-15-28-21-8-9-29(14-20(21)22(30)31)12-18-3-1-2-17(10-18)11-27/h1-7,10,15H,8-9,12-14H2
InChIKeyFLRRLEUKXYJRLY-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.74
Rot. Bonds4

About 3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (PubChem CID 154694474) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
PubChem CID154694474
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3ncn(Cc4ccc(C(F)(F)F)cc4)c(=O)c3C2)c1
InChIInChI=1S/C23H19F3N4O/c24-23(25,26)19-6-4-16(5-7-19)13-30-15-28-21-8-9-29(14-20(21)22(30)31)12-18-3-1-2-17(10-18)11-27/h1-7,10,15H,8-9,12-14H2
InChIKeyFLRRLEUKXYJRLY-UHFFFAOYSA-N
XLogP3.74
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (CID 154694474) is 3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCc3ncn(Cc4ccc(C(F)(F)F)cc4)c(=O)c3C2)c1.
What is the InChIKey of 3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The InChIKey is FLRRLEUKXYJRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O/c24-23(25,26)19-6-4-16(5-7-19)13-30-15-28-21-8-9-29(14-20(21)22(30)31)12-18-3-1-2-17(10-18)11-27/h1-7,10,15H,8-9,12-14H2.
What are the key properties of 3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile has a molecular weight of 424.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 154694474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).