2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide

C29H24Br2ClN3O2 — CID 162396355

IUPAC2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
SMILESC[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)(Br)Br)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C29H24Br2ClN3O2/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
InChIKeySKJCCNWOZMYHLI-RXFWQSSRSA-N
MW641.79 g/mol
LogP7.38
Rot. Bonds8

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

2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide (PubChem CID 162396355) has the molecular formula C29H24Br2ClN3O2 and a molecular weight of 641.79 g/mol. Its IUPAC name is 2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound Name2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
PubChem CID162396355
Molecular FormulaC29H24Br2ClN3O2
Molecular Weight641.79 g/mol
Exact Mass638.99
IUPAC Name2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
SMILESC[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)(Br)Br)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C29H24Br2ClN3O2/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
InChIKeySKJCCNWOZMYHLI-RXFWQSSRSA-N
XLogP7.38
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 57.38
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 2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide?
The IUPAC name of 2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide (CID 162396355) is 2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide.
What is the SMILES notation for 2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide?
The canonical SMILES for 2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide is C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)(Br)Br)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide?
The InChIKey is SKJCCNWOZMYHLI-RXFWQSSRSA-N. The full InChI is InChI=1S/C29H24Br2ClN3O2/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 2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide?
2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide has a molecular weight of 641.79 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 162396355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).