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

C23H15Cl2F3N2O3 — CID 155464275

IUPACN-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=CCc1cc(C(=O)NC2c3ccc(Cl)cc3Oc3cc(Cl)ccc32)c(=O)[nH]c1C(F)(F)F
InChIInChI=1S/C23H15Cl2F3N2O3/c1-2-3-11-8-16(22(32)30-20(11)23(26,27)28)21(31)29-19-14-6-4-12(24)9-17(14)33-18-10-13(25)5-7-15(18)19/h2,4-10,19H,1,3H2,(H,29,31)(H,30,32)
InChIKeyHFROHIIJFOQQIX-UHFFFAOYSA-N
MW495.28 g/mol
LogP6.05
Rot. Bonds4

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

N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464275) has the molecular formula C23H15Cl2F3N2O3 and a molecular weight of 495.28 g/mol. Its IUPAC name is N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464275
Molecular FormulaC23H15Cl2F3N2O3
Molecular Weight495.28 g/mol
Exact Mass494.04
IUPAC NameN-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=CCc1cc(C(=O)NC2c3ccc(Cl)cc3Oc3cc(Cl)ccc32)c(=O)[nH]c1C(F)(F)F
InChIInChI=1S/C23H15Cl2F3N2O3/c1-2-3-11-8-16(22(32)30-20(11)23(26,27)28)21(31)29-19-14-6-4-12(24)9-17(14)33-18-10-13(25)5-7-15(18)19/h2,4-10,19H,1,3H2,(H,29,31)(H,30,32)
InChIKeyHFROHIIJFOQQIX-UHFFFAOYSA-N
XLogP6.05
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.28
LogP ≤ 56.05
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

N-(4-chlorobenzyl)-2-oxo-2H-chromene-3-carboxamide
CID 694720
4-chloro-2-(2,4-difluorophenoxy)-N-(2-oxopiperidin-4-yl)benzamide
CID 112500071
N-(1,6-dichloro-9H-xanthen-9-yl)-5-ethyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464232
N-(1,6-dimethyl-9H-xanthen-9-yl)-5-ethenyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464241
N-(3,6-dimethyl-9H-xanthen-9-yl)-5-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464247
N-(1,6-dimethyl-9H-xanthen-9-yl)-5-ethyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464248
N-(3,6-dichloro-9H-xanthen-9-yl)-5-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464256
N-(3-chloro-9H-xanthen-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464276
N-(1,6-dichloro-9H-xanthen-9-yl)-5-ethenyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464277
N-(3,6-dichloro-9H-xanthen-9-yl)-5-ethyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464282
N-(1,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464285
N-(3,6-dichloro-9H-xanthen-9-yl)-5-ethenyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464286

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464275) is N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is C=CCc1cc(C(=O)NC2c3ccc(Cl)cc3Oc3cc(Cl)ccc32)c(=O)[nH]c1C(F)(F)F.
What is the InChIKey of N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is HFROHIIJFOQQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F3N2O3/c1-2-3-11-8-16(22(32)30-20(11)23(26,27)28)21(31)29-19-14-6-4-12(24)9-17(14)33-18-10-13(25)5-7-15(18)19/h2,4-10,19H,1,3H2,(H,29,31)(H,30,32).
What are the key properties of N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 495.28 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dichloro-9H-xanthen-9-yl)-2-oxo-5-prop-2-enyl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).