(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide

C21H23Cl2N3O2 — CID 92534555

IUPAC(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESO=C(NC1CCCCC1)[C@H](c1cccnc1)N(C(=O)CCl)c1cccc(Cl)c1
InChIInChI=1S/C21H23Cl2N3O2/c22-13-19(27)26(18-10-4-7-16(23)12-18)20(15-6-5-11-24-14-15)21(28)25-17-8-2-1-3-9-17/h4-7,10-12,14,17,20H,1-3,8-9,13H2,(H,25,28)/t20-/m0/s1
InChIKeyBLDIGKDTIQNPDL-FQEVSTJZSA-N
MW420.34 g/mol
LogP4.50
Rot. Bonds6

About (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide

(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide (PubChem CID 92534555) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
PubChem CID92534555
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESO=C(NC1CCCCC1)[C@H](c1cccnc1)N(C(=O)CCl)c1cccc(Cl)c1
InChIInChI=1S/C21H23Cl2N3O2/c22-13-19(27)26(18-10-4-7-16(23)12-18)20(15-6-5-11-24-14-15)21(28)25-17-8-2-1-3-9-17/h4-7,10-12,14,17,20H,1-3,8-9,13H2,(H,25,28)/t20-/m0/s1
InChIKeyBLDIGKDTIQNPDL-FQEVSTJZSA-N
XLogP4.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloroacetyl)-[2-(3-chlorophenyl)ethyl]amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 162533663
N-(3-chlorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]thiadiazole-4-carboxamide
CID 5003301
(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 51439690
2-[4-tert-butyl-N-(2-chloroacetyl)-2-(3-hydroxy-3-methylbut-1-ynyl)anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 168791153
2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 168791171
2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylacetamide
CID 162533751
2-(N-(2-chloroacetyl)-4-propan-2-ylanilino)-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 122437328
2-(N-(2-chloroacetyl)-4-fluoroanilino)-N-cyclohexyl-2-phenylacetamide
CID 53364514
2-[(2-chloroacetyl)-[(2-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 4642657
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(3-methylphenyl)furan-2-carboxamide
CID 1469065
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(3-methylphenyl)furan-2-carboxamide
CID 3196514
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(3-ethylphenyl)thiadiazole-4-carboxamide
CID 40602388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The IUPAC name of (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide (CID 92534555) is (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide.
What is the SMILES notation for (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The canonical SMILES for (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide is O=C(NC1CCCCC1)[C@H](c1cccnc1)N(C(=O)CCl)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The InChIKey is BLDIGKDTIQNPDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c22-13-19(27)26(18-10-4-7-16(23)12-18)20(15-6-5-11-24-14-15)21(28)25-17-8-2-1-3-9-17/h4-7,10-12,14,17,20H,1-3,8-9,13H2,(H,25,28)/t20-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide has a molecular weight of 420.34 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 92534555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).