N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide

C15H10Cl4F3N3O — CID 3127857

IUPACN-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide
SMILESO=C(NC(Nc1ccc(C(F)(F)F)c(Cl)c1)C(Cl)(Cl)Cl)c1cccnc1
InChIInChI=1S/C15H10Cl4F3N3O/c16-11-6-9(3-4-10(11)15(20,21)22)24-13(14(17,18)19)25-12(26)8-2-1-5-23-7-8/h1-7,13,24H,(H,25,26)
InChIKeyJJUQEDDJVHWNOA-UHFFFAOYSA-N
MW447.07 g/mol
LogP5.29
Rot. Bonds4

About N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide

N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide (PubChem CID 3127857) has the molecular formula C15H10Cl4F3N3O and a molecular weight of 447.07 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide
PubChem CID3127857
Molecular FormulaC15H10Cl4F3N3O
Molecular Weight447.07 g/mol
Exact Mass444.95
IUPAC NameN-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide
SMILESO=C(NC(Nc1ccc(C(F)(F)F)c(Cl)c1)C(Cl)(Cl)Cl)c1cccnc1
InChIInChI=1S/C15H10Cl4F3N3O/c16-11-6-9(3-4-10(11)15(20,21)22)24-13(14(17,18)19)25-12(26)8-2-1-5-23-7-8/h1-7,13,24H,(H,25,26)
InChIKeyJJUQEDDJVHWNOA-UHFFFAOYSA-N
XLogP5.29
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.07
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]pyridine-3-carboxamide
CID 1089455
N-[2,2,2-trichloro-1-[(6-chloro-3-pyridinyl)amino]ethyl]benzamide
CID 123488159
3,4-dichloro-N-[1-(3,4-dichloroanilino)-2,2,2-trifluoroethyl]benzamide
CID 134122685
2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide
CID 34255993
N-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 25239194
N-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 39819250
3-methyl-N-[(1R)-2,2,2-trichloro-1-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 7060501
N-(4-chloro-3-fluorophenyl)pyridine-3-carboxamide
CID 47227911
N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide
CID 1130366
N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide
CID 113274720
N-[3-chloro-4-(trifluoromethyl)phenyl]quinoline-7-carboxamide
CID 162607907
N-[(4-methylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 51151137

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide (CID 3127857) is N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide is O=C(NC(Nc1ccc(C(F)(F)F)c(Cl)c1)C(Cl)(Cl)Cl)c1cccnc1.
What is the InChIKey of N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide?
The InChIKey is JJUQEDDJVHWNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl4F3N3O/c16-11-6-9(3-4-10(11)15(20,21)22)24-13(14(17,18)19)25-12(26)8-2-1-5-23-7-8/h1-7,13,24H,(H,25,26).
What are the key properties of N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide?
N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide has a molecular weight of 447.07 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 3127857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).