1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide

C26H28ClFN2O3 — CID 19425297

IUPAC1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide
SMILESO=C(NCc1ccccc1)C1=C(C(=O)Nc2cc(OC3CCCC3)c(Cl)cc2F)CCCC1
InChIInChI=1S/C26H28ClFN2O3/c27-21-14-22(28)23(15-24(21)33-18-10-4-5-11-18)30-26(32)20-13-7-6-12-19(20)25(31)29-16-17-8-2-1-3-9-17/h1-3,8-9,14-15,18H,4-7,10-13,16H2,(H,29,31)(H,30,32)
InChIKeyGWIJRGYDHJWRTQ-UHFFFAOYSA-N
MW470.97 g/mol
LogP5.93
Rot. Bonds7

About 1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide

1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide (PubChem CID 19425297) has the molecular formula C26H28ClFN2O3 and a molecular weight of 470.97 g/mol. Its IUPAC name is 1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide
PubChem CID19425297
Molecular FormulaC26H28ClFN2O3
Molecular Weight470.97 g/mol
Exact Mass470.18
IUPAC Name1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide
SMILESO=C(NCc1ccccc1)C1=C(C(=O)Nc2cc(OC3CCCC3)c(Cl)cc2F)CCCC1
InChIInChI=1S/C26H28ClFN2O3/c27-21-14-22(28)23(15-24(21)33-18-10-4-5-11-18)30-26(32)20-13-7-6-12-19(20)25(31)29-16-17-8-2-1-3-9-17/h1-3,8-9,14-15,18H,4-7,10-13,16H2,(H,29,31)(H,30,32)
InChIKeyGWIJRGYDHJWRTQ-UHFFFAOYSA-N
XLogP5.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.97
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-ethyl-2-N-propylcyclohexene-1,2-dicarboxamide
CID 19425222
1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide
CID 19425216
2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid
CID 4990695
2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide
CID 12959721
1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide
CID 171345378
3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid
CID 12959725
2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid
CID 70940444
N-[2-(benzylcarbamoyl)-4-chlorophenyl]-2,4-dichlorobenzamide
CID 2192424
2-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-difluorobenzamide
CID 31870921
2-(benzylcarbamoylamino)-N-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutanamide
CID 55577235
2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 134117063
2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 134117071

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide?
The IUPAC name of 1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide (CID 19425297) is 1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide?
The canonical SMILES for 1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide is O=C(NCc1ccccc1)C1=C(C(=O)Nc2cc(OC3CCCC3)c(Cl)cc2F)CCCC1.
What is the InChIKey of 1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide?
The InChIKey is GWIJRGYDHJWRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O3/c27-21-14-22(28)23(15-24(21)33-18-10-4-5-11-18)30-26(32)20-13-7-6-12-19(20)25(31)29-16-17-8-2-1-3-9-17/h1-3,8-9,14-15,18H,4-7,10-13,16H2,(H,29,31)(H,30,32).
What are the key properties of 1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide?
1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide has a molecular weight of 470.97 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide is sourced from PubChem (CID 19425297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).