N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C25H23FN2O3 — CID 59206442

IUPACN-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN)c(F)c1
InChIInChI=1S/C25H23FN2O3/c1-15-2-6-19(12-20(15)16-3-4-17(13-27)21(26)10-16)28-24(29)25(8-9-25)18-5-7-22-23(11-18)31-14-30-22/h2-7,10-12H,8-9,13-14,27H2,1H3,(H,28,29)
InChIKeyILNVHOSNYRYAFQ-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.66
Rot. Bonds5

About N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59206442) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59206442
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC NameN-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN)c(F)c1
InChIInChI=1S/C25H23FN2O3/c1-15-2-6-19(12-20(15)16-3-4-17(13-27)21(26)10-16)28-24(29)25(8-9-25)18-5-7-22-23(11-18)31-14-30-22/h2-7,10-12H,8-9,13-14,27H2,1H3,(H,28,29)
InChIKeyILNVHOSNYRYAFQ-UHFFFAOYSA-N
XLogP4.66
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59206442) is N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN)c(F)c1.
What is the InChIKey of N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is ILNVHOSNYRYAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-15-2-6-19(12-20(15)16-3-4-17(13-27)21(26)10-16)28-24(29)25(8-9-25)18-5-7-22-23(11-18)31-14-30-22/h2-7,10-12H,8-9,13-14,27H2,1H3,(H,28,29).
What are the key properties of N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(aminomethyl)-3-fluorophenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59206442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).