N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C26H21F3N2O3 — CID 155571854

IUPACN-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(OC2=CCCC=C2)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)22-16-15-21(24(32)30-22)25(33)31-23(17-7-3-1-4-8-17)18-11-13-20(14-12-18)34-19-9-5-2-6-10-19/h1,3-5,7-16,23H,2,6H2,(H,30,32)(H,31,33)
InChIKeyMACKQFKSLVGMDZ-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.53
Rot. Bonds6

About N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155571854) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155571854
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC NameN-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(OC2=CCCC=C2)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)22-16-15-21(24(32)30-22)25(33)31-23(17-7-3-1-4-8-17)18-11-13-20(14-12-18)34-19-9-5-2-6-10-19/h1,3-5,7-16,23H,2,6H2,(H,30,32)(H,31,33)
InChIKeyMACKQFKSLVGMDZ-UHFFFAOYSA-N
XLogP5.53
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155571854) is N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is O=C(NC(c1ccccc1)c1ccc(OC2=CCCC=C2)cc1)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is MACKQFKSLVGMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c27-26(28,29)22-16-15-21(24(32)30-22)25(33)31-23(17-7-3-1-4-8-17)18-11-13-20(14-12-18)34-19-9-5-2-6-10-19/h1,3-5,7-16,23H,2,6H2,(H,30,32)(H,31,33).
What are the key properties of N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexa-1,5-dien-1-yloxyphenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155571854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).