N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C25H21F3N2O3 — CID 155464307

IUPACN-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=CCc1cc(C(=O)NC2c3ccc(C)cc3Oc3cccc(C)c32)c(=O)[nH]c1C(F)(F)F
InChIInChI=1S/C25H21F3N2O3/c1-4-6-15-12-17(24(32)30-22(15)25(26,27)28)23(31)29-21-16-10-9-13(2)11-19(16)33-18-8-5-7-14(3)20(18)21/h4-5,7-12,21H,1,6H2,2-3H3,(H,29,31)(H,30,32)
InChIKeyCIOUVUWLYLKMHD-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.36
Rot. Bonds4

About N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464307) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464307
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC NameN-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=CCc1cc(C(=O)NC2c3ccc(C)cc3Oc3cccc(C)c32)c(=O)[nH]c1C(F)(F)F
InChIInChI=1S/C25H21F3N2O3/c1-4-6-15-12-17(24(32)30-22(15)25(26,27)28)23(31)29-21-16-10-9-13(2)11-19(16)33-18-8-5-7-14(3)20(18)21/h4-5,7-12,21H,1,6H2,2-3H3,(H,29,31)(H,30,32)
InChIKeyCIOUVUWLYLKMHD-UHFFFAOYSA-N
XLogP5.36
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 2970925
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N-(2-oxopiperidin-4-yl)-5-(trifluoromethyl)-2-(2,3,5-trimethylphenoxy)benzamide
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2-(4-fluoro-2-methylphenoxy)-N-(2-oxopiperidin-4-yl)-4-(1,1,2,2,2-pentafluoroethyl)benzamide
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2-(4-fluoro-2-methylphenoxy)-N-(2-oxopiperidin-4-yl)-4,6-bis(trifluoromethyl)benzamide
CID 112500205
N-(2-oxopiperidin-4-yl)-2-phenoxy-4,6-bis(trifluoromethyl)benzamide
CID 112500208
N-[1-[4-[(5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940230
N-[1-[4-[[5-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940233
N-[1-[4-[[6-(2,2-difluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940235
N-[1-[4-[[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940240
N-[1-[4-[(5-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
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N-[1-[4-[(5-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940244

Frequently Asked Questions

What is the IUPAC name of N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464307) is N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is C=CCc1cc(C(=O)NC2c3ccc(C)cc3Oc3cccc(C)c32)c(=O)[nH]c1C(F)(F)F.
What is the InChIKey of N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is CIOUVUWLYLKMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-4-6-15-12-17(24(32)30-22(15)25(26,27)28)23(31)29-21-16-10-9-13(2)11-19(16)33-18-8-5-7-14(3)20(18)21/h4-5,7-12,21H,1,6H2,2-3H3,(H,29,31)(H,30,32).
What are the key properties of N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).