N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide

C21H14ClF3N2O2 — CID 121363638

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
SMILESO=C(NCc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCc1cnccc1-2
InChIInChI=1S/C21H14ClF3N2O2/c22-18-4-1-12(7-17(18)21(23,24)25)9-27-20(28)13-2-3-16-15-5-6-26-10-14(15)11-29-19(16)8-13/h1-8,10H,9,11H2,(H,27,28)
InChIKeyYPVWYJPXLMFGJF-UHFFFAOYSA-N
MW418.80 g/mol
LogP5.24
Rot. Bonds3

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363638) has the molecular formula C21H14ClF3N2O2 and a molecular weight of 418.80 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363638
Molecular FormulaC21H14ClF3N2O2
Molecular Weight418.80 g/mol
Exact Mass418.07
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
SMILESO=C(NCc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCc1cnccc1-2
InChIInChI=1S/C21H14ClF3N2O2/c22-18-4-1-12(7-17(18)21(23,24)25)9-27-20(28)13-2-3-16-15-5-6-26-10-14(15)11-29-19(16)8-13/h1-8,10H,9,11H2,(H,27,28)
InChIKeyYPVWYJPXLMFGJF-UHFFFAOYSA-N
XLogP5.24
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.80
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide (CID 121363638) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide is O=C(NCc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCc1cnccc1-2.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is YPVWYJPXLMFGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O2/c22-18-4-1-12(7-17(18)21(23,24)25)9-27-20(28)13-2-3-16-15-5-6-26-10-14(15)11-29-19(16)8-13/h1-8,10H,9,11H2,(H,27,28).
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 418.80 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).