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

C26H34ClN3O2 — CID 162533710

IUPAC(2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylpropanamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCl)[C@@](C)(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C26H34ClN3O2/c1-25(2,3)19-12-14-22(15-13-19)30(23(31)17-27)26(4,20-9-8-16-28-18-20)24(32)29-21-10-6-5-7-11-21/h8-9,12-16,18,21H,5-7,10-11,17H2,1-4H3,(H,29,32)/t26-/m1/s1
InChIKeyBPAYCBXSSUACEM-AREMUKBSSA-N
MW456.03 g/mol
LogP5.32
Rot. Bonds6

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

(2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylpropanamide (PubChem CID 162533710) has the molecular formula C26H34ClN3O2 and a molecular weight of 456.03 g/mol. Its IUPAC name is (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylpropanamide
PubChem CID162533710
Molecular FormulaC26H34ClN3O2
Molecular Weight456.03 g/mol
Exact Mass455.23
IUPAC Name(2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylpropanamide
SMILESCC(C)(C)c1ccc(N(C(=O)CCl)[C@@](C)(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C26H34ClN3O2/c1-25(2,3)19-12-14-22(15-13-19)30(23(31)17-27)26(4,20-9-8-16-28-18-20)24(32)29-21-10-6-5-7-11-21/h8-9,12-16,18,21H,5-7,10-11,17H2,1-4H3,(H,29,32)/t26-/m1/s1
InChIKeyBPAYCBXSSUACEM-AREMUKBSSA-N
XLogP5.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 55.32
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-ylpropanamide?
The IUPAC name of (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylpropanamide (CID 162533710) is (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylpropanamide.
What is the SMILES notation for (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylpropanamide?
The canonical SMILES for (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylpropanamide is CC(C)(C)c1ccc(N(C(=O)CCl)[C@@](C)(C(=O)NC2CCCCC2)c2cccnc2)cc1.
What is the InChIKey of (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylpropanamide?
The InChIKey is BPAYCBXSSUACEM-AREMUKBSSA-N. The full InChI is InChI=1S/C26H34ClN3O2/c1-25(2,3)19-12-14-22(15-13-19)30(23(31)17-27)26(4,20-9-8-16-28-18-20)24(32)29-21-10-6-5-7-11-21/h8-9,12-16,18,21H,5-7,10-11,17H2,1-4H3,(H,29,32)/t26-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylpropanamide?
(2R)-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylpropanamide has a molecular weight of 456.03 g/mol, XLogP of 5.32, 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-ylpropanamide is sourced from PubChem (CID 162533710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).