(2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C24H27Cl3N2O2 — CID 100910111

IUPAC(2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@H](c1ccccc1Cl)N(Cc1ccc(Cl)cc1)C(=O)CCl
InChIInChI=1S/C24H27Cl3N2O2/c1-16-6-2-5-9-21(16)28-24(31)23(19-7-3-4-8-20(19)27)29(22(30)14-25)15-17-10-12-18(26)13-11-17/h3-4,7-8,10-13,16,21,23H,2,5-6,9,14-15H2,1H3,(H,28,31)/t16-,21-,23+/m1/s1
InChIKeyCUHNQYISIRIYKE-VZPUWSDOSA-N
MW481.85 g/mol
LogP6.00
Rot. Bonds7

About (2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide

(2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 100910111) has the molecular formula C24H27Cl3N2O2 and a molecular weight of 481.85 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
PubChem CID100910111
Molecular FormulaC24H27Cl3N2O2
Molecular Weight481.85 g/mol
Exact Mass480.11
IUPAC Name(2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@H](c1ccccc1Cl)N(Cc1ccc(Cl)cc1)C(=O)CCl
InChIInChI=1S/C24H27Cl3N2O2/c1-16-6-2-5-9-21(16)28-24(31)23(19-7-3-4-8-20(19)27)29(22(30)14-25)15-17-10-12-18(26)13-11-17/h3-4,7-8,10-13,16,21,23H,2,5-6,9,14-15H2,1H3,(H,28,31)/t16-,21-,23+/m1/s1
InChIKeyCUHNQYISIRIYKE-VZPUWSDOSA-N
XLogP6.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.85
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-2-(2-chlorophenyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92912376
(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 100910081
(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 100910080
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809761
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809765
2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809811
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 4086572
2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 86809828
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 4642384
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809840
(2S)-2-(N-(2-chloroacetyl)-2,4-dimethoxyanilino)-2-(4-chlorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 99736633
2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 51166113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of (2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 100910111) is (2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for (2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for (2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide is C[C@@H]1CCCC[C@H]1NC(=O)[C@H](c1ccccc1Cl)N(Cc1ccc(Cl)cc1)C(=O)CCl.
What is the InChIKey of (2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is CUHNQYISIRIYKE-VZPUWSDOSA-N. The full InChI is InChI=1S/C24H27Cl3N2O2/c1-16-6-2-5-9-21(16)28-24(31)23(19-7-3-4-8-20(19)27)29(22(30)14-25)15-17-10-12-18(26)13-11-17/h3-4,7-8,10-13,16,21,23H,2,5-6,9,14-15H2,1H3,(H,28,31)/t16-,21-,23+/m1/s1.
What are the key properties of (2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
(2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 481.85 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 100910111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).