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

C30H27Cl2N3O2 — CID 162396351

IUPAC2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide
SMILESC[C@H](NC(=O)C(c1cccnc1)N(C(=O)C(C)(Cl)Cl)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H27Cl2N3O2/c1-21(22-10-5-3-6-11-22)34-28(36)27(25-14-9-19-33-20-25)35(29(37)30(2,31)32)26-17-15-24(16-18-26)23-12-7-4-8-13-23/h3-21,27H,1-2H3,(H,34,36)/t21-,27?/m0/s1
InChIKeyQTAHNBMTSOYJDB-LWAJAQLZSA-N
MW532.47 g/mol
LogP6.89
Rot. Bonds8

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

2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide (PubChem CID 162396351) has the molecular formula C30H27Cl2N3O2 and a molecular weight of 532.47 g/mol. Its IUPAC name is 2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide.

Molecular Properties

Compound Name2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide
PubChem CID162396351
Molecular FormulaC30H27Cl2N3O2
Molecular Weight532.47 g/mol
Exact Mass531.15
IUPAC Name2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide
SMILESC[C@H](NC(=O)C(c1cccnc1)N(C(=O)C(C)(Cl)Cl)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H27Cl2N3O2/c1-21(22-10-5-3-6-11-22)34-28(36)27(25-14-9-19-33-20-25)35(29(37)30(2,31)32)26-17-15-24(16-18-26)23-12-7-4-8-13-23/h3-21,27H,1-2H3,(H,34,36)/t21-,27?/m0/s1
InChIKeyQTAHNBMTSOYJDB-LWAJAQLZSA-N
XLogP6.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 56.89
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-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide?
The IUPAC name of 2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide (CID 162396351) is 2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide.
What is the SMILES notation for 2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide?
The canonical SMILES for 2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide is C[C@H](NC(=O)C(c1cccnc1)N(C(=O)C(C)(Cl)Cl)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide?
The InChIKey is QTAHNBMTSOYJDB-LWAJAQLZSA-N. The full InChI is InChI=1S/C30H27Cl2N3O2/c1-21(22-10-5-3-6-11-22)34-28(36)27(25-14-9-19-33-20-25)35(29(37)30(2,31)32)26-17-15-24(16-18-26)23-12-7-4-8-13-23/h3-21,27H,1-2H3,(H,34,36)/t21-,27?/m0/s1.
What are the key properties of 2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide?
2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide has a molecular weight of 532.47 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide is sourced from PubChem (CID 162396351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).