1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide

C24H20FNO4 — CID 24738705

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(-c2cccc(CO)c2)ccc1F)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H20FNO4/c25-19-6-4-17(16-3-1-2-15(10-16)13-27)11-20(19)26-23(28)24(8-9-24)18-5-7-21-22(12-18)30-14-29-21/h1-7,10-12,27H,8-9,13-14H2,(H,26,28)
InChIKeyDUCZJOIWMBSWAT-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.38
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 24738705) has the molecular formula C24H20FNO4 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID24738705
Molecular FormulaC24H20FNO4
Molecular Weight405.43 g/mol
Exact Mass405.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(-c2cccc(CO)c2)ccc1F)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H20FNO4/c25-19-6-4-17(16-3-1-2-15(10-16)13-27)11-20(19)26-23(28)24(8-9-24)18-5-7-21-22(12-18)30-14-29-21/h1-7,10-12,27H,8-9,13-14H2,(H,26,28)
InChIKeyDUCZJOIWMBSWAT-UHFFFAOYSA-N
XLogP4.38
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide (CID 24738705) is 1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide is O=C(Nc1cc(-c2cccc(CO)c2)ccc1F)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is DUCZJOIWMBSWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO4/c25-19-6-4-17(16-3-1-2-15(10-16)13-27)11-20(19)26-23(28)24(8-9-24)18-5-7-21-22(12-18)30-14-29-21/h1-7,10-12,27H,8-9,13-14H2,(H,26,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 24738705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).