N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide

C16H16Cl3N3O — CID 1106857

IUPACN-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide
SMILESCc1ccc(C)c(N[C@@H](NC(=O)c2ccccn2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H16Cl3N3O/c1-10-6-7-11(2)13(9-10)21-15(16(17,18)19)22-14(23)12-5-3-4-8-20-12/h3-9,15,21H,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyDMFDIJMJNLKKBU-HNNXBMFYSA-N
MW372.68 g/mol
LogP4.24
Rot. Bonds4

About N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide

N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide (PubChem CID 1106857) has the molecular formula C16H16Cl3N3O and a molecular weight of 372.68 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide
PubChem CID1106857
Molecular FormulaC16H16Cl3N3O
Molecular Weight372.68 g/mol
Exact Mass371.04
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide
SMILESCc1ccc(C)c(N[C@@H](NC(=O)c2ccccn2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H16Cl3N3O/c1-10-6-7-11(2)13(9-10)21-15(16(17,18)19)22-14(23)12-5-3-4-8-20-12/h3-9,15,21H,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyDMFDIJMJNLKKBU-HNNXBMFYSA-N
XLogP4.24
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.68
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide (CID 1106857) is N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide is Cc1ccc(C)c(N[C@@H](NC(=O)c2ccccn2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide?
The InChIKey is DMFDIJMJNLKKBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16Cl3N3O/c1-10-6-7-11(2)13(9-10)21-15(16(17,18)19)22-14(23)12-5-3-4-8-20-12/h3-9,15,21H,1-2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide?
N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide has a molecular weight of 372.68 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 1106857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).