(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide

C31H29Cl2N3O2 — CID 162396347

IUPAC(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H29Cl2N3O2/c1-22(14-15-23-9-4-2-5-10-23)35-30(37)28(26-13-8-20-34-21-26)36(31(38)29(32)33)27-18-16-25(17-19-27)24-11-6-3-7-12-24/h2-13,16-22,28-29H,14-15H2,1H3,(H,35,37)/t22-,28+/m0/s1
InChIKeyOPDVPTDPNBPSNI-RBISFHTESA-N
MW546.50 g/mol
LogP6.76
Rot. Bonds10

About (2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide

(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide (PubChem CID 162396347) has the molecular formula C31H29Cl2N3O2 and a molecular weight of 546.50 g/mol. Its IUPAC name is (2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide
PubChem CID162396347
Molecular FormulaC31H29Cl2N3O2
Molecular Weight546.50 g/mol
Exact Mass545.16
IUPAC Name(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H29Cl2N3O2/c1-22(14-15-23-9-4-2-5-10-23)35-30(37)28(26-13-8-20-34-21-26)36(31(38)29(32)33)27-18-16-25(17-19-27)24-11-6-3-7-12-24/h2-13,16-22,28-29H,14-15H2,1H3,(H,35,37)/t22-,28+/m0/s1
InChIKeyOPDVPTDPNBPSNI-RBISFHTESA-N
XLogP6.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-methyl-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylbutanamide
CID 100653110
2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide
CID 162396351
2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396354
N-[2-oxo-2-(1-phenylethylamino)-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide
CID 156893239
2-cyano-N-[2-oxo-2-(1-phenylethylamino)-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 172875287
4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide
CID 177371547
2-(N-(2-azidoacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396327
methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate
CID 177371538
2-[[(2R)-2-[N-(furan-2-carbonyl)-4-phenylanilino]-2-pyridin-3-ylacetyl]amino]-2-phenylacetic acid
CID 171502910
4-phenyl-N-[(1S)-1-pyridin-3-ylethyl]butan-2-amine
CID 79690841
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
(2S)-2-amino-4-phenyl-N-[(1R)-1-pyridin-3-ylethyl]butanamide
CID 104984672

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide?
The IUPAC name of (2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide (CID 162396347) is (2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for (2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide?
The canonical SMILES for (2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide is C[C@@H](CCc1ccccc1)NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide?
The InChIKey is OPDVPTDPNBPSNI-RBISFHTESA-N. The full InChI is InChI=1S/C31H29Cl2N3O2/c1-22(14-15-23-9-4-2-5-10-23)35-30(37)28(26-13-8-20-34-21-26)36(31(38)29(32)33)27-18-16-25(17-19-27)24-11-6-3-7-12-24/h2-13,16-22,28-29H,14-15H2,1H3,(H,35,37)/t22-,28+/m0/s1.
What are the key properties of (2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide?
(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide has a molecular weight of 546.50 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 162396347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).