4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide

C15H13BrCl3N3O — CID 3104207

IUPAC4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
SMILESO=C(NC(NCc1cccnc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrCl3N3O/c16-12-5-3-11(4-6-12)13(23)22-14(15(17,18)19)21-9-10-2-1-7-20-8-10/h1-8,14,21H,9H2,(H,22,23)
InChIKeySBISOGPNPWSTHJ-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.06
Rot. Bonds5

About 4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide

4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide (PubChem CID 3104207) has the molecular formula C15H13BrCl3N3O and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
PubChem CID3104207
Molecular FormulaC15H13BrCl3N3O
Molecular Weight437.55 g/mol
Exact Mass434.93
IUPAC Name4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
SMILESO=C(NC(NCc1cccnc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrCl3N3O/c16-12-5-3-11(4-6-12)13(23)22-14(15(17,18)19)21-9-10-2-1-7-20-8-10/h1-8,14,21H,9H2,(H,22,23)
InChIKeySBISOGPNPWSTHJ-UHFFFAOYSA-N
XLogP4.06
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.06
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-(pyridin-3-ylmethylamino)ethyl]acetamide
CID 780039
N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 821626
2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104208
2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 821600
N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide
CID 1159798
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide
CID 7035967
4-bromo-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 8852438
pyridin-3-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6961293
pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4751356
N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide
CID 2830571
4-bromo-N-(1-pyridin-3-ylethyl)benzamide
CID 18162969
N-propan-2-yl-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109058145

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide (CID 3104207) is 4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide is O=C(NC(NCc1cccnc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide?
The InChIKey is SBISOGPNPWSTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl3N3O/c16-12-5-3-11(4-6-12)13(23)22-14(15(17,18)19)21-9-10-2-1-7-20-8-10/h1-8,14,21H,9H2,(H,22,23).
What are the key properties of 4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide?
4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide has a molecular weight of 437.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide is sourced from PubChem (CID 3104207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).