7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H13ClF3N3O — CID 135864346

IUPAC7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1ccccc1Cl)C2
InChIInChI=1S/C15H13ClF3N3O/c16-11-4-2-1-3-9(11)7-22-6-5-10-12(8-22)20-14(15(17,18)19)21-13(10)23/h1-4H,5-8H2,(H,20,21,23)
InChIKeyPXFVFUSUSVZJPI-UHFFFAOYSA-N
MW343.74 g/mol
LogP3.00
Rot. Bonds2

About 7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864346) has the molecular formula C15H13ClF3N3O and a molecular weight of 343.74 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864346
Molecular FormulaC15H13ClF3N3O
Molecular Weight343.74 g/mol
Exact Mass343.07
IUPAC Name7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1ccccc1Cl)C2
InChIInChI=1S/C15H13ClF3N3O/c16-11-4-2-1-3-9(11)7-22-6-5-10-12(8-22)20-14(15(17,18)19)21-13(10)23/h1-4H,5-8H2,(H,20,21,23)
InChIKeyPXFVFUSUSVZJPI-UHFFFAOYSA-N
XLogP3.00
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2,3-dichlorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916610
7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864386
7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863486
6-[(2-bromophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917390
7-(1-benzothiophen-2-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866906
2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863965
7-ethyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866026
7-[(3,5-dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865224
7-[(2,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863626
2-cyclopropyl-7-[[2-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864916
2-tert-butyl-7-[(2-chloro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864205
6-[(2-piperidin-1-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946522

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864346) is 7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1ccccc1Cl)C2.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PXFVFUSUSVZJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O/c16-11-4-2-1-3-9(11)7-22-6-5-10-12(8-22)20-14(15(17,18)19)21-13(10)23/h1-4H,5-8H2,(H,20,21,23).
What are the key properties of 7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 343.74 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).