2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide

C29H24BrCl2N3O2 — CID 162396354

IUPAC2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
SMILESC[C@H](NC(=O)C(c1cccnc1)N(C(=O)C(Cl)(Cl)Br)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C29H24BrCl2N3O2/c1-20(21-9-4-2-5-10-21)34-27(36)26(24-13-8-18-33-19-24)35(28(37)29(30,31)32)25-16-14-23(15-17-25)22-11-6-3-7-12-22/h2-20,26H,1H3,(H,34,36)/t20-,26?/m0/s1
InChIKeyGIBRBJXGWFHBTB-DQUNLGLBSA-N
MW597.34 g/mol
LogP7.23
Rot. Bonds8

About 2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide

2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide (PubChem CID 162396354) has the molecular formula C29H24BrCl2N3O2 and a molecular weight of 597.34 g/mol. Its IUPAC name is 2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
PubChem CID162396354
Molecular FormulaC29H24BrCl2N3O2
Molecular Weight597.34 g/mol
Exact Mass595.04
IUPAC Name2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
SMILESC[C@H](NC(=O)C(c1cccnc1)N(C(=O)C(Cl)(Cl)Br)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C29H24BrCl2N3O2/c1-20(21-9-4-2-5-10-21)34-27(36)26(24-13-8-18-33-19-24)35(28(37)29(30,31)32)25-16-14-23(15-17-25)22-11-6-3-7-12-22/h2-20,26H,1H3,(H,34,36)/t20-,26?/m0/s1
InChIKeyGIBRBJXGWFHBTB-DQUNLGLBSA-N
XLogP7.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.34
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide?
The IUPAC name of 2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide (CID 162396354) is 2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide.
What is the SMILES notation for 2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide?
The canonical SMILES for 2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide is C[C@H](NC(=O)C(c1cccnc1)N(C(=O)C(Cl)(Cl)Br)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide?
The InChIKey is GIBRBJXGWFHBTB-DQUNLGLBSA-N. The full InChI is InChI=1S/C29H24BrCl2N3O2/c1-20(21-9-4-2-5-10-21)34-27(36)26(24-13-8-18-33-19-24)35(28(37)29(30,31)32)25-16-14-23(15-17-25)22-11-6-3-7-12-22/h2-20,26H,1H3,(H,34,36)/t20-,26?/m0/s1.
What are the key properties of 2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide?
2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide has a molecular weight of 597.34 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 162396354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).