(2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide

C26H32ClFN2O3 — CID 129436561

IUPAC(2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1cccc(CN(C(=O)CCl)[C@H](C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c2ccc(F)cc2)c1
InChIInChI=1S/C26H32ClFN2O3/c1-17-6-4-9-23(18(17)2)29-26(32)25(20-10-12-21(28)13-11-20)30(24(31)15-27)16-19-7-5-8-22(14-19)33-3/h5,7-8,10-14,17-18,23,25H,4,6,9,15-16H2,1-3H3,(H,29,32)/t17-,18-,23-,25+/m1/s1
InChIKeyQEBWVOUNMHLUBH-MEROFXMNSA-N
MW475.00 g/mol
LogP5.08
Rot. Bonds8

About (2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide

(2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide (PubChem CID 129436561) has the molecular formula C26H32ClFN2O3 and a molecular weight of 475.00 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide
PubChem CID129436561
Molecular FormulaC26H32ClFN2O3
Molecular Weight475.00 g/mol
Exact Mass474.21
IUPAC Name(2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1cccc(CN(C(=O)CCl)[C@H](C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c2ccc(F)cc2)c1
InChIInChI=1S/C26H32ClFN2O3/c1-17-6-4-9-23(18(17)2)29-26(32)25(20-10-12-21(28)13-11-20)30(24(31)15-27)16-19-7-5-8-22(14-19)33-3/h5,7-8,10-14,17-18,23,25H,4,6,9,15-16H2,1-3H3,(H,29,32)/t17-,18-,23-,25+/m1/s1
InChIKeyQEBWVOUNMHLUBH-MEROFXMNSA-N
XLogP5.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 55.08
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)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
(2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide
CID 92917116
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809977
(2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide
CID 99735855
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-(2,3-dimethylcyclohexyl)-2-(4-methylphenyl)acetamide
CID 86809877
2-[benzyl-(2-chloroacetyl)amino]-2-(4-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809954
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809836
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 4050473
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809989

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide (CID 129436561) is (2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide is COc1cccc(CN(C(=O)CCl)[C@H](C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c2ccc(F)cc2)c1.
What is the InChIKey of (2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is QEBWVOUNMHLUBH-MEROFXMNSA-N. The full InChI is InChI=1S/C26H32ClFN2O3/c1-17-6-4-9-23(18(17)2)29-26(32)25(20-10-12-21(28)13-11-20)30(24(31)15-27)16-19-7-5-8-22(14-19)33-3/h5,7-8,10-14,17-18,23,25H,4,6,9,15-16H2,1-3H3,(H,29,32)/t17-,18-,23-,25+/m1/s1.
What are the key properties of (2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide?
(2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 475.00 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 129436561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).