N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide

C21H22FNO3 — CID 166194047

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1(c2cccc(F)c2)CCCCC1
InChIInChI=1S/C21H22FNO3/c22-17-6-4-5-16(12-17)21(9-2-1-3-10-21)20(24)23-13-15-7-8-18-19(11-15)26-14-25-18/h4-8,11-12H,1-3,9-10,13-14H2,(H,23,24)
InChIKeyJSMHTSFHHFYHCN-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.07
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide (PubChem CID 166194047) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide
PubChem CID166194047
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1(c2cccc(F)c2)CCCCC1
InChIInChI=1S/C21H22FNO3/c22-17-6-4-5-16(12-17)21(9-2-1-3-10-21)20(24)23-13-15-7-8-18-19(11-15)26-14-25-18/h4-8,11-12H,1-3,9-10,13-14H2,(H,23,24)
InChIKeyJSMHTSFHHFYHCN-UHFFFAOYSA-N
XLogP4.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 78864705
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
1-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
CID 86920088
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide
CID 53110526
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 31935022
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
1-(3-fluorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 39966851
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
1-(3-fluorophenyl)-N-[(1-hydroxycyclobutyl)methyl]cyclohexane-1-carboxamide
CID 111445692
N-[[3-(butanoylamino)phenyl]methyl]-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 78885986
1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide
CID 46418726

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide (CID 166194047) is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1(c2cccc(F)c2)CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide?
The InChIKey is JSMHTSFHHFYHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c22-17-6-4-5-16(12-17)21(9-2-1-3-10-21)20(24)23-13-15-7-8-18-19(11-15)26-14-25-18/h4-8,11-12H,1-3,9-10,13-14H2,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide has a molecular weight of 355.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 166194047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).