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

C22H18F3N3O3 — CID 135399080

IUPAC2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)c1
InChIInChI=1S/C22H18F3N3O3/c1-31-16-4-2-3-14(11-16)19-26-18-9-10-28(12-17(18)20(29)27-19)21(30)13-5-7-15(8-6-13)22(23,24)25/h2-8,11H,9-10,12H2,1H3,(H,26,27,29)
InChIKeyBTSBMEDIDABTIZ-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.66
Rot. Bonds3

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

2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135399080) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135399080
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)c1
InChIInChI=1S/C22H18F3N3O3/c1-31-16-4-2-3-14(11-16)19-26-18-9-10-28(12-17(18)20(29)27-19)21(30)13-5-7-15(8-6-13)22(23,24)25/h2-8,11H,9-10,12H2,1H3,(H,26,27,29)
InChIKeyBTSBMEDIDABTIZ-UHFFFAOYSA-N
XLogP3.66
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135399080) is 2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cccc(-c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BTSBMEDIDABTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-31-16-4-2-3-14(11-16)19-26-18-9-10-28(12-17(18)20(29)27-19)21(30)13-5-7-15(8-6-13)22(23,24)25/h2-8,11H,9-10,12H2,1H3,(H,26,27,29).
What are the key properties of 2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 429.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-6-[4-(trifluoromethyl)benzoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135399080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).