1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide

C29H33Cl2FN2O3 — CID 19425216

IUPAC1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide
SMILESCCC(C)(NC(=O)C1=C(C(=O)Nc2cc(OC3CCCC3)c(Cl)cc2F)CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H33Cl2FN2O3/c1-3-29(2,18-12-14-19(30)15-13-18)34-28(36)22-11-7-6-10-21(22)27(35)33-25-17-26(23(31)16-24(25)32)37-20-8-4-5-9-20/h12-17,20H,3-11H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyRTKAUNQOHHFISP-UHFFFAOYSA-N
MW547.50 g/mol
LogP7.70
Rot. Bonds8

About 1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide

1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide (PubChem CID 19425216) has the molecular formula C29H33Cl2FN2O3 and a molecular weight of 547.50 g/mol. Its IUPAC name is 1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide
PubChem CID19425216
Molecular FormulaC29H33Cl2FN2O3
Molecular Weight547.50 g/mol
Exact Mass546.19
IUPAC Name1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide
SMILESCCC(C)(NC(=O)C1=C(C(=O)Nc2cc(OC3CCCC3)c(Cl)cc2F)CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H33Cl2FN2O3/c1-3-29(2,18-12-14-19(30)15-13-18)34-28(36)22-11-7-6-10-21(22)27(35)33-25-17-26(23(31)16-24(25)32)37-20-8-4-5-9-20/h12-17,20H,3-11H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyRTKAUNQOHHFISP-UHFFFAOYSA-N
XLogP7.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 57.70
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-benzyl-2-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)cyclohexene-1,2-dicarboxamide
CID 19425297
ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 15078084
2-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-difluorobenzamide
CID 31870921
4-chloro-N-(2-fluoro-4,5-dimethoxyphenyl)benzamide
CID 56782948
N-(4-chloro-3-pyridinyl)-5-cyclopentyloxy-2-fluoro-4-methoxybenzamide
CID 22145902
2-amino-N-(4-cyclobutyloxy-3-fluorophenyl)-2-methylpentanamide
CID 119811156
2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide
CID 12959721
2,4-dichloro-N-(3-cyclopentyloxy-4-methoxyphenyl)-5-fluorobenzamide
CID 31871992
3-(3-chloro-4-cyclobutyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117454433
3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid
CID 12959725
1-N-[4-chloro-2-fluoro-5-(propan-2-yloxymethyl)phenyl]-2-N-morpholin-4-ylcyclohexene-1,2-dicarboxamide
CID 70426535

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide?
The IUPAC name of 1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide (CID 19425216) is 1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide?
The canonical SMILES for 1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide is CCC(C)(NC(=O)C1=C(C(=O)Nc2cc(OC3CCCC3)c(Cl)cc2F)CCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide?
The InChIKey is RTKAUNQOHHFISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2FN2O3/c1-3-29(2,18-12-14-19(30)15-13-18)34-28(36)22-11-7-6-10-21(22)27(35)33-25-17-26(23(31)16-24(25)32)37-20-8-4-5-9-20/h12-17,20H,3-11H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide?
1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide has a molecular weight of 547.50 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-2-N-[2-(4-chlorophenyl)butan-2-yl]cyclohexene-1,2-dicarboxamide is sourced from PubChem (CID 19425216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).