(5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one

C21H29F3N4O2 — CID 70322819

IUPAC(5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one
SMILESCCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)CCCN1C[C@H](C)CCC1=O)C2
InChIInChI=1S/C21H29F3N4O2/c1-3-5-17-25-16-13-28(11-9-15(16)20(26-17)21(22,23)24)18(29)6-4-10-27-12-14(2)7-8-19(27)30/h14H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyJAEPZDKYOTWCCH-CQSZACIVSA-N
MW426.48 g/mol
LogP3.37
Rot. Bonds6

About (5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one

(5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one (PubChem CID 70322819) has the molecular formula C21H29F3N4O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is (5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one.

Molecular Properties

Compound Name(5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one
PubChem CID70322819
Molecular FormulaC21H29F3N4O2
Molecular Weight426.48 g/mol
Exact Mass426.22
IUPAC Name(5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one
SMILESCCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)CCCN1C[C@H](C)CCC1=O)C2
InChIInChI=1S/C21H29F3N4O2/c1-3-5-17-25-16-13-28(11-9-15(16)20(26-17)21(22,23)24)18(29)6-4-10-27-12-14(2)7-8-19(27)30/h14H,3-13H2,1-2H3/t14-/m1/s1
InChIKeyJAEPZDKYOTWCCH-CQSZACIVSA-N
XLogP3.37
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one?
The IUPAC name of (5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one (CID 70322819) is (5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one.
What is the SMILES notation for (5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one?
The canonical SMILES for (5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one is CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)CCCN1C[C@H](C)CCC1=O)C2.
What is the InChIKey of (5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one?
The InChIKey is JAEPZDKYOTWCCH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H29F3N4O2/c1-3-5-17-25-16-13-28(11-9-15(16)20(26-17)21(22,23)24)18(29)6-4-10-27-12-14(2)7-8-19(27)30/h14H,3-13H2,1-2H3/t14-/m1/s1.
What are the key properties of (5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one?
(5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one has a molecular weight of 426.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one is sourced from PubChem (CID 70322819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).