9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one

C29H27F2N3O — CID 67722218

IUPAC9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCc1c(C)nc2c(N3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cccn2c1=O
InChIInChI=1S/C29H27F2N3O/c1-3-25-19(2)32-28-26(5-4-16-34(28)29(25)35)33-17-14-22(15-18-33)27(20-6-10-23(30)11-7-20)21-8-12-24(31)13-9-21/h4-13,16H,3,14-15,17-18H2,1-2H3
InChIKeySAEMWPXXBFVKAT-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.95
Rot. Bonds4

About 9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one

9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 67722218) has the molecular formula C29H27F2N3O and a molecular weight of 471.55 g/mol. Its IUPAC name is 9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID67722218
Molecular FormulaC29H27F2N3O
Molecular Weight471.55 g/mol
Exact Mass471.21
IUPAC Name9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCc1c(C)nc2c(N3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cccn2c1=O
InChIInChI=1S/C29H27F2N3O/c1-3-25-19(2)32-28-26(5-4-16-34(28)29(25)35)33-17-14-22(15-18-33)27(20-6-10-23(30)11-7-20)21-8-12-24(31)13-9-21/h4-13,16H,3,14-15,17-18H2,1-2H3
InChIKeySAEMWPXXBFVKAT-UHFFFAOYSA-N
XLogP5.95
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one (CID 67722218) is 9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one is CCc1c(C)nc2c(N3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cccn2c1=O.
What is the InChIKey of 9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SAEMWPXXBFVKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O/c1-3-25-19(2)32-28-26(5-4-16-34(28)29(25)35)33-17-14-22(15-18-33)27(20-6-10-23(30)11-7-20)21-8-12-24(31)13-9-21/h4-13,16H,3,14-15,17-18H2,1-2H3.
What are the key properties of 9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one?
9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 471.55 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-ethyl-2-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 67722218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).