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

C22H18F5N3O2 — CID 135917682

IUPAC6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccccc1OC(F)F)CC2
InChIInChI=1S/C22H18F5N3O2/c23-21(24)32-18-4-2-1-3-14(18)11-30-10-9-17-16(12-30)20(31)29-19(28-17)13-5-7-15(8-6-13)22(25,26)27/h1-8,21H,9-12H2,(H,28,29,31)
InChIKeyLLXZKQUSFVBHGV-UHFFFAOYSA-N
MW451.40 g/mol
LogP4.62
Rot. Bonds5

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

6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917682) has the molecular formula C22H18F5N3O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917682
Molecular FormulaC22H18F5N3O2
Molecular Weight451.40 g/mol
Exact Mass451.13
IUPAC Name6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccccc1OC(F)F)CC2
InChIInChI=1S/C22H18F5N3O2/c23-21(24)32-18-4-2-1-3-14(18)11-30-10-9-17-16(12-30)20(31)29-19(28-17)13-5-7-15(8-6-13)22(25,26)27/h1-8,21H,9-12H2,(H,28,29,31)
InChIKeyLLXZKQUSFVBHGV-UHFFFAOYSA-N
XLogP4.62
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(Trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyrimidin-4-ol
CID 135419003
6-(Methoxymethyl)-2-[2-(trifluoromethoxy)phenyl]-4-pyrimidinol
CID 135444409
2-hydroxy-N-[(2-methoxyphenyl)methyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 135458478
6-Methyl-2-[2-(trifluoromethoxy)phenyl]pyrimidin-4-ol
CID 135419018
6-Benzyl-2-[(2-methoxyphenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136362969
7-(4-methoxyphenyl)-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 90670949
2-(4-Fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methyl-3,4-dihydropyrimidin-4-one
CID 91912041
4-Hydroxy-6-(2-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile
CID 135472849
2-{[(4-Fluorophenyl)methyl]sulfanyl}-6-[(2-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 136079947
2-(4-fluorophenyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112244
N-(2-methoxybenzyl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 20878719
6-[(2-Methoxyphenyl)methyl]-2-{[(4-methylphenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 136079927

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917682) is 6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccccc1OC(F)F)CC2.
What is the InChIKey of 6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LLXZKQUSFVBHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O2/c23-21(24)32-18-4-2-1-3-14(18)11-30-10-9-17-16(12-30)20(31)29-19(28-17)13-5-7-15(8-6-13)22(25,26)27/h1-8,21H,9-12H2,(H,28,29,31).
What are the key properties of 6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 451.40 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).