2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

C22H17F3N4O — CID 135917662

IUPAC2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C22H17F3N4O/c23-22(24,25)17-7-5-14(6-8-17)20-27-19-9-10-29(13-18(19)21(30)28-20)12-16-4-2-1-3-15(16)11-26/h1-8H,9-10,12-13H2,(H,27,28,30)
InChIKeyMGZHXTWSEOTGFO-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.89
Rot. Bonds3

About 2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (PubChem CID 135917662) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
PubChem CID135917662
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C22H17F3N4O/c23-22(24,25)17-7-5-14(6-8-17)20-27-19-9-10-29(13-18(19)21(30)28-20)12-16-4-2-1-3-15(16)11-26/h1-8H,9-10,12-13H2,(H,27,28,30)
InChIKeyMGZHXTWSEOTGFO-UHFFFAOYSA-N
XLogP3.89
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916522
6-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919816
6-[(2,4-dinitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917082
2-(4-chlorophenyl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917904
6-(quinolin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861289
6-(1,3-thiazol-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862326
6-[(5-bromofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862406
2-[4-(trifluoromethyl)phenyl]-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945434
2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135917648
2,2-dimethyl-N-[3-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]propanamide
CID 135943195
6-[(2-hydroxy-5-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918042
6-[(1-ethylbenzimidazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942736

Frequently Asked Questions

What is the IUPAC name of 2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (CID 135917662) is 2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The InChIKey is MGZHXTWSEOTGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c23-22(24,25)17-7-5-14(6-8-17)20-27-19-9-10-29(13-18(19)21(30)28-20)12-16-4-2-1-3-15(16)11-26/h1-8H,9-10,12-13H2,(H,27,28,30).
What are the key properties of 2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile has a molecular weight of 410.40 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 135917662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).