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

C20H14ClF6N3O2 — CID 135942364

IUPAC6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(-c3cc(C(F)(F)F)ccc3Cl)o1)CC2
InChIInChI=1S/C20H14ClF6N3O2/c21-14-3-1-10(19(22,23)24)7-12(14)16-4-2-11(32-16)8-30-6-5-15-13(9-30)17(31)29-18(28-15)20(25,26)27/h1-4,7H,5-6,8-9H2,(H,28,29,31)
InChIKeyWZMQVXREUGYHDU-UHFFFAOYSA-N
MW477.79 g/mol
LogP5.28
Rot. Bonds3

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

6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942364) has the molecular formula C20H14ClF6N3O2 and a molecular weight of 477.79 g/mol. Its IUPAC name is 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942364
Molecular FormulaC20H14ClF6N3O2
Molecular Weight477.79 g/mol
Exact Mass477.07
IUPAC Name6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(-c3cc(C(F)(F)F)ccc3Cl)o1)CC2
InChIInChI=1S/C20H14ClF6N3O2/c21-14-3-1-10(19(22,23)24)7-12(14)16-4-2-11(32-16)8-30-6-5-15-13(9-30)17(31)29-18(28-15)20(25,26)27/h1-4,7H,5-6,8-9H2,(H,28,29,31)
InChIKeyWZMQVXREUGYHDU-UHFFFAOYSA-N
XLogP5.28
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.79
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942361
6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942371
6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942368
6-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942204
6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917890
6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942221
2-amino-6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862277
6-[(3-chloro-4-fluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918667
6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918587
6-[(3-chloro-4-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918747
2-pyrimidin-5-yl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942353
6-[(2,3-dichlorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916610

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942364) is 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(-c3cc(C(F)(F)F)ccc3Cl)o1)CC2.
What is the InChIKey of 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WZMQVXREUGYHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF6N3O2/c21-14-3-1-10(19(22,23)24)7-12(14)16-4-2-11(32-16)8-30-6-5-15-13(9-30)17(31)29-18(28-15)20(25,26)27/h1-4,7H,5-6,8-9H2,(H,28,29,31).
What are the key properties of 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 477.79 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).