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

C20H18F3NO3 — CID 75417480

IUPAC1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)C1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C20H18F3NO3/c21-13-5-6-14(18(23)17(13)22)24-19(25)20(8-2-1-3-9-20)12-4-7-15-16(10-12)27-11-26-15/h4-7,10H,1-3,8-9,11H2,(H,24,25)
InChIKeyAHPLWYUCLFQGEA-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.67
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide (PubChem CID 75417480) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide
PubChem CID75417480
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)C1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C20H18F3NO3/c21-13-5-6-14(18(23)17(13)22)24-19(25)20(8-2-1-3-9-20)12-4-7-15-16(10-12)27-11-26-15/h4-7,10H,1-3,8-9,11H2,(H,24,25)
InChIKeyAHPLWYUCLFQGEA-UHFFFAOYSA-N
XLogP4.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide (CID 75417480) is 1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide is O=C(Nc1ccc(F)c(F)c1F)C1(c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide?
The InChIKey is AHPLWYUCLFQGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c21-13-5-6-14(18(23)17(13)22)24-19(25)20(8-2-1-3-9-20)12-4-7-15-16(10-12)27-11-26-15/h4-7,10H,1-3,8-9,11H2,(H,24,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide has a molecular weight of 377.36 g/mol, XLogP of 4.67, 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-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 75417480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).