2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide

C25H28ClFN2O4 — CID 4109390

IUPAC2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
SMILESO=C(NC1CCCCCC1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CCl
InChIInChI=1S/C25H28ClFN2O4/c26-14-23(30)29(15-17-7-12-21-22(13-17)33-16-32-21)24(18-8-10-19(27)11-9-18)25(31)28-20-5-3-1-2-4-6-20/h7-13,20,24H,1-6,14-16H2,(H,28,31)
InChIKeyCQVJERHUHPHHDP-UHFFFAOYSA-N
MW474.96 g/mol
LogP4.70
Rot. Bonds7

About 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide

2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide (PubChem CID 4109390) has the molecular formula C25H28ClFN2O4 and a molecular weight of 474.96 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
PubChem CID4109390
Molecular FormulaC25H28ClFN2O4
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
SMILESO=C(NC1CCCCCC1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CCl
InChIInChI=1S/C25H28ClFN2O4/c26-14-23(30)29(15-17-7-12-21-22(13-17)33-16-32-21)24(18-8-10-19(27)11-9-18)25(31)28-20-5-3-1-2-4-6-20/h7-13,20,24H,1-6,14-16H2,(H,28,31)
InChIKeyCQVJERHUHPHHDP-UHFFFAOYSA-N
XLogP4.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.70
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-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809795
2-[1,3-benzodioxol-5-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3190751
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
CID 86809967
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 1142296
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3174474
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 25310583
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809765
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 1142293
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-2-[4-(dimethylamino)phenyl]acetamide
CID 3190179
4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3275445
2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688308

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide (CID 4109390) is 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide is O=C(NC1CCCCCC1)C(c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CCl.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide?
The InChIKey is CQVJERHUHPHHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O4/c26-14-23(30)29(15-17-7-12-21-22(13-17)33-16-32-21)24(18-8-10-19(27)11-9-18)25(31)28-20-5-3-1-2-4-6-20/h7-13,20,24H,1-6,14-16H2,(H,28,31).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide?
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide has a molecular weight of 474.96 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4109390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).