2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide

C26H32ClFN2O4 — CID 86809989

IUPAC2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide
SMILESCOc1ccc(OC)c(C(C(=O)NC2CCC(C)CC2)N(Cc2ccc(F)cc2)C(=O)CCl)c1
InChIInChI=1S/C26H32ClFN2O4/c1-17-4-10-20(11-5-17)29-26(32)25(22-14-21(33-2)12-13-23(22)34-3)30(24(31)15-27)16-18-6-8-19(28)9-7-18/h6-9,12-14,17,20,25H,4-5,10-11,15-16H2,1-3H3,(H,29,32)
InChIKeyGDVFERDKKAFTQO-UHFFFAOYSA-N
MW491.00 g/mol
LogP4.85
Rot. Bonds9

About 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide

2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide (PubChem CID 86809989) has the molecular formula C26H32ClFN2O4 and a molecular weight of 491.00 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide
PubChem CID86809989
Molecular FormulaC26H32ClFN2O4
Molecular Weight491.00 g/mol
Exact Mass490.20
IUPAC Name2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide
SMILESCOc1ccc(OC)c(C(C(=O)NC2CCC(C)CC2)N(Cc2ccc(F)cc2)C(=O)CCl)c1
InChIInChI=1S/C26H32ClFN2O4/c1-17-4-10-20(11-5-17)29-26(32)25(22-14-21(33-2)12-13-23(22)34-3)30(24(31)15-27)16-18-6-8-19(28)9-7-18/h6-9,12-14,17,20,25H,4-5,10-11,15-16H2,1-3H3,(H,29,32)
InChIKeyGDVFERDKKAFTQO-UHFFFAOYSA-N
XLogP4.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809966
2-[benzyl-(2-chloroacetyl)amino]-2-(4-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809954
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809977
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809840
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
CID 3486904
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809836
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364138
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102826
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
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102518

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide (CID 86809989) is 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide is COc1ccc(OC)c(C(C(=O)NC2CCC(C)CC2)N(Cc2ccc(F)cc2)C(=O)CCl)c1.
What is the InChIKey of 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide?
The InChIKey is GDVFERDKKAFTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN2O4/c1-17-4-10-20(11-5-17)29-26(32)25(22-14-21(33-2)12-13-23(22)34-3)30(24(31)15-27)16-18-6-8-19(28)9-7-18/h6-9,12-14,17,20,25H,4-5,10-11,15-16H2,1-3H3,(H,29,32).
What are the key properties of 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide?
2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide has a molecular weight of 491.00 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 86809989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).