1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide

C21H22FNO3 — CID 56799249

IUPAC1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1cc(F)ccc1NC(=O)C1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C21H22FNO3/c1-14-11-16(22)6-7-17(14)23-20(24)21(9-3-2-4-10-21)15-5-8-18-19(12-15)26-13-25-18/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,24)
InChIKeyJOLONVRRKISXQG-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.70
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 56799249) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide
PubChem CID56799249
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1cc(F)ccc1NC(=O)C1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C21H22FNO3/c1-14-11-16(22)6-7-17(14)23-20(24)21(9-3-2-4-10-21)15-5-8-18-19(12-15)26-13-25-18/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,24)
InChIKeyJOLONVRRKISXQG-UHFFFAOYSA-N
XLogP4.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide (CID 56799249) is 1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide is Cc1cc(F)ccc1NC(=O)C1(c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is JOLONVRRKISXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-14-11-16(22)6-7-17(14)23-20(24)21(9-3-2-4-10-21)15-5-8-18-19(12-15)26-13-25-18/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 355.41 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(4-fluoro-2-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 56799249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).