2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H25F3N4O — CID 135674413

IUPAC2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(C(F)(F)F)cc2)C3)CC1
InChIInChI=1S/C21H25F3N4O/c1-14-6-10-28(11-7-14)20-25-18-13-27(9-8-17(18)19(29)26-20)12-15-2-4-16(5-3-15)21(22,23)24/h2-5,14H,6-13H2,1H3,(H,25,26,29)
InChIKeyHUZGNMBTAKEDEP-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.58
Rot. Bonds3

About 2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135674413) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135674413
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(C(F)(F)F)cc2)C3)CC1
InChIInChI=1S/C21H25F3N4O/c1-14-6-10-28(11-7-14)20-25-18-13-27(9-8-17(18)19(29)26-20)12-15-2-4-16(5-3-15)21(22,23)24/h2-5,14H,6-13H2,1H3,(H,25,26,29)
InChIKeyHUZGNMBTAKEDEP-UHFFFAOYSA-N
XLogP3.58
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135674413) is 2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(C(F)(F)F)cc2)C3)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HUZGNMBTAKEDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-14-6-10-28(11-7-14)20-25-18-13-27(9-8-17(18)19(29)26-20)12-15-2-4-16(5-3-15)21(22,23)24/h2-5,14H,6-13H2,1H3,(H,25,26,29).
What are the key properties of 2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 406.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135674413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).