(2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide

C25H32ClN3O2 — CID 162371040

IUPAC(2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCl)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C25H32ClN3O2/c1-25(2,3)19-11-13-21(14-12-19)29(22(30)16-26)23(18-8-7-15-27-17-18)24(31)28-20-9-5-4-6-10-20/h7-8,11-15,17,20,23H,4-6,9-10,16H2,1-3H3,(H,28,31)/t23-/m1/s1
InChIKeyFMBPORSTYBRWAD-HSZRJFAPSA-N
MW442.00 g/mol
LogP5.14
Rot. Bonds6

About (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide

(2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide (PubChem CID 162371040) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name(2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
PubChem CID162371040
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name(2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCl)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C25H32ClN3O2/c1-25(2,3)19-11-13-21(14-12-19)29(22(30)16-26)23(18-8-7-15-27-17-18)24(31)28-20-9-5-4-6-10-20/h7-8,11-15,17,20,23H,4-6,9-10,16H2,1-3H3,(H,28,31)/t23-/m1/s1
InChIKeyFMBPORSTYBRWAD-HSZRJFAPSA-N
XLogP5.14
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 55.14
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

(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396343
2,2,2-tribromo-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396357
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide
CID 162396331
2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)prop-2-enamide
CID 162396341
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396332
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide
CID 162396333
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 162396334
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopropyl-2-pyridin-3-ylacetamide
CID 162396337
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide
CID 162396338
(2R)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-2-pyridin-3-ylacetamide
CID 162396345
(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide
CID 162396347
2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396355

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The IUPAC name of (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide (CID 162371040) is (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide.
What is the SMILES notation for (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The canonical SMILES for (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide is CC(C)(C)c1ccc(N(C(=O)CCl)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1.
What is the InChIKey of (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The InChIKey is FMBPORSTYBRWAD-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-25(2,3)19-11-13-21(14-12-19)29(22(30)16-26)23(18-8-7-15-27-17-18)24(31)28-20-9-5-4-6-10-20/h7-8,11-15,17,20,23H,4-6,9-10,16H2,1-3H3,(H,28,31)/t23-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
(2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide has a molecular weight of 442.00 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 162371040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).