2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide

C14H11BrCl3N3O — CID 34255993

IUPAC2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide
SMILESO=C(N[C@@H](Nc1cccnc1)C(Cl)(Cl)Cl)c1ccccc1Br
InChIInChI=1S/C14H11BrCl3N3O/c15-11-6-2-1-5-10(11)12(22)21-13(14(16,17)18)20-9-4-3-7-19-8-9/h1-8,13,20H,(H,21,22)/t13-/m1/s1
InChIKeyZEXAXCAHKWGEGV-CYBMUJFWSA-N
MW423.53 g/mol
LogP4.38
Rot. Bonds4

About 2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide

2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide (PubChem CID 34255993) has the molecular formula C14H11BrCl3N3O and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide
PubChem CID34255993
Molecular FormulaC14H11BrCl3N3O
Molecular Weight423.53 g/mol
Exact Mass420.92
IUPAC Name2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide
SMILESO=C(N[C@@H](Nc1cccnc1)C(Cl)(Cl)Cl)c1ccccc1Br
InChIInChI=1S/C14H11BrCl3N3O/c15-11-6-2-1-5-10(11)12(22)21-13(14(16,17)18)20-9-4-3-7-19-8-9/h1-8,13,20H,(H,21,22)/t13-/m1/s1
InChIKeyZEXAXCAHKWGEGV-CYBMUJFWSA-N
XLogP4.38
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.38
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
2-bromo-N-(2-pyridin-3-ylpropan-2-yl)benzamide
CID 110870294
2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104208
N-[2,2,2-trichloro-1-[3-chloro-4-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide
CID 3127857
2-bromo-N-pyrazin-2-ylbenzamide
CID 43409356
N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide
CID 1159798
2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2506492
2-bromo-N-[oxan-4-yl(pyridin-3-yl)methyl]benzamide
CID 91629797
4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104207
2-bromo-N-[4-(pyridin-3-ylmethylamino)phenyl]benzamide
CID 112983013
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381280
2-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381279

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide?
The IUPAC name of 2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide (CID 34255993) is 2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide is O=C(N[C@@H](Nc1cccnc1)C(Cl)(Cl)Cl)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide?
The InChIKey is ZEXAXCAHKWGEGV-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H11BrCl3N3O/c15-11-6-2-1-5-10(11)12(22)21-13(14(16,17)18)20-9-4-3-7-19-8-9/h1-8,13,20H,(H,21,22)/t13-/m1/s1.
What are the key properties of 2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide?
2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide has a molecular weight of 423.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylamino)ethyl]benzamide is sourced from PubChem (CID 34255993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).