N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide

C25H16F6N2O3 — CID 10791691

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide
SMILESCc1ccc(-c2c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)oc(=O)c3ncccc23)cc1
InChIInChI=1S/C25H16F6N2O3/c1-13-4-6-15(7-5-13)19-18-3-2-8-32-20(18)23(35)36-21(19)22(34)33-12-14-9-16(24(26,27)28)11-17(10-14)25(29,30)31/h2-11H,12H2,1H3,(H,33,34)
InChIKeyWZJPALMNUHKHRA-UHFFFAOYSA-N
MW506.40 g/mol
LogP6.13
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide (PubChem CID 10791691) has the molecular formula C25H16F6N2O3 and a molecular weight of 506.40 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide
PubChem CID10791691
Molecular FormulaC25H16F6N2O3
Molecular Weight506.40 g/mol
Exact Mass506.11
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide
SMILESCc1ccc(-c2c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)oc(=O)c3ncccc23)cc1
InChIInChI=1S/C25H16F6N2O3/c1-13-4-6-15(7-5-13)19-18-3-2-8-32-20(18)23(35)36-21(19)22(34)33-12-14-9-16(24(26,27)28)11-17(10-14)25(29,30)31/h2-11H,12H2,1H3,(H,33,34)
InChIKeyWZJPALMNUHKHRA-UHFFFAOYSA-N
XLogP6.13
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide (CID 10791691) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide is Cc1ccc(-c2c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)oc(=O)c3ncccc23)cc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide?
The InChIKey is WZJPALMNUHKHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N2O3/c1-13-4-6-15(7-5-13)19-18-3-2-8-32-20(18)23(35)36-21(19)22(34)33-12-14-9-16(24(26,27)28)11-17(10-14)25(29,30)31/h2-11H,12H2,1H3,(H,33,34).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide has a molecular weight of 506.40 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylphenyl)-8-oxopyrano[3,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 10791691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).