(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C23H20F3N3O4 — CID 42933128

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)17-6-4-15(5-7-17)21(31)28-11-8-16(9-12-28)22(32)33-14-18-13-20(30)29-10-2-1-3-19(29)27-18/h1-7,10,13,16H,8-9,11-12,14H2
InChIKeyCUVSMXNBVFEQML-UHFFFAOYSA-N
MW459.42 g/mol
LogP3.31
Rot. Bonds4

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 42933128) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID42933128
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)17-6-4-15(5-7-17)21(31)28-11-8-16(9-12-28)22(32)33-14-18-13-20(30)29-10-2-1-3-19(29)27-18/h1-7,10,13,16H,8-9,11-12,14H2
InChIKeyCUVSMXNBVFEQML-UHFFFAOYSA-N
XLogP3.31
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 42933128) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is O=C(OCc1cc(=O)n2ccccc2n1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is CUVSMXNBVFEQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c24-23(25,26)17-6-4-15(5-7-17)21(31)28-11-8-16(9-12-28)22(32)33-14-18-13-20(30)29-10-2-1-3-19(29)27-18/h1-7,10,13,16H,8-9,11-12,14H2.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 459.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42933128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).