3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide

C16H16Cl3N3O — CID 70474089

IUPAC3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccncc1C(NCCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H16Cl3N3O/c17-16(18,19)14(13-10-21-8-7-12(13)15(20)23)22-9-6-11-4-2-1-3-5-11/h1-5,7-8,10,14,22H,6,9H2,(H2,20,23)
InChIKeyUGPHZLCXEDFXDU-UHFFFAOYSA-N
MW372.68 g/mol
LogP3.42
Rot. Bonds6

About 3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide

3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide (PubChem CID 70474089) has the molecular formula C16H16Cl3N3O and a molecular weight of 372.68 g/mol. Its IUPAC name is 3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide
PubChem CID70474089
Molecular FormulaC16H16Cl3N3O
Molecular Weight372.68 g/mol
Exact Mass371.04
IUPAC Name3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccncc1C(NCCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H16Cl3N3O/c17-16(18,19)14(13-10-21-8-7-12(13)15(20)23)22-9-6-11-4-2-1-3-5-11/h1-5,7-8,10,14,22H,6,9H2,(H2,20,23)
InChIKeyUGPHZLCXEDFXDU-UHFFFAOYSA-N
XLogP3.42
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.68
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[10-[[1-(4-carbamoyl-3-pyridinyl)-1-oxo-3-phenylpropan-2-yl]amino]decylamino]-3-phenylpropanoyl]pyridine-4-carboxamide
CID 67419700
3-[1-(3-hydroxypropylamino)ethyl]pyridine-4-carboxamide;dihydrochloride
CID 142243658
methyl (2S)-2-[benzyl-(3-fluoropyridine-4-carbonyl)amino]propanoate
CID 84595551
N-carbamoyl-2-(2-pyridin-3-ylethylamino)propanamide
CID 60914787
methyl 2-(2-pyridin-4-ylethylamino)propanoate
CID 61499767
(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
2-amino-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 60904033
4-[[2-phenylethyl(pyridin-3-ylmethyl)amino]methyl]benzamide
CID 91784965
3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid
CID 71767725
(2S)-2-amino-N-(4-chloro-3-pyridinyl)-4-phenylbutanamide
CID 104984746
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
3-(2-propan-2-ylanilino)pyridine-4-carboxamide
CID 146235862

Frequently Asked Questions

What is the IUPAC name of 3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide?
The IUPAC name of 3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide (CID 70474089) is 3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide is NC(=O)c1ccncc1C(NCCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide?
The InChIKey is UGPHZLCXEDFXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N3O/c17-16(18,19)14(13-10-21-8-7-12(13)15(20)23)22-9-6-11-4-2-1-3-5-11/h1-5,7-8,10,14,22H,6,9H2,(H2,20,23).
What are the key properties of 3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide?
3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide has a molecular weight of 372.68 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 70474089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).