(1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide

C26H27FN2O4 — CID 89341176

IUPAC(1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCNC(=O)[C@H]1C=CC=C(C2=C(F)C=C[C@@H](N(C)C(=O)C3(c4ccc5c(c4)OCO5)CC3)C2)C1
InChIInChI=1S/C26H27FN2O4/c1-28-24(30)17-5-3-4-16(12-17)20-14-19(7-8-21(20)27)29(2)25(31)26(10-11-26)18-6-9-22-23(13-18)33-15-32-22/h3-9,13,17,19H,10-12,14-15H2,1-2H3,(H,28,30)/t17-,19+/m0/s1
InChIKeyTYTGTASDCNJYAQ-PKOBYXMFSA-N
MW450.51 g/mol
LogP3.71
Rot. Bonds5

About (1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide

(1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 89341176) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is (1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name(1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide
PubChem CID89341176
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name(1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCNC(=O)[C@H]1C=CC=C(C2=C(F)C=C[C@@H](N(C)C(=O)C3(c4ccc5c(c4)OCO5)CC3)C2)C1
InChIInChI=1S/C26H27FN2O4/c1-28-24(30)17-5-3-4-16(12-17)20-14-19(7-8-21(20)27)29(2)25(31)26(10-11-26)18-6-9-22-23(13-18)33-15-32-22/h3-9,13,17,19H,10-12,14-15H2,1-2H3,(H,28,30)/t17-,19+/m0/s1
InChIKeyTYTGTASDCNJYAQ-PKOBYXMFSA-N
XLogP3.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of (1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide (CID 89341176) is (1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for (1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for (1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide is CNC(=O)[C@H]1C=CC=C(C2=C(F)C=C[C@@H](N(C)C(=O)C3(c4ccc5c(c4)OCO5)CC3)C2)C1.
What is the InChIKey of (1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is TYTGTASDCNJYAQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-28-24(30)17-5-3-4-16(12-17)20-14-19(7-8-21(20)27)29(2)25(31)26(10-11-26)18-6-9-22-23(13-18)33-15-32-22/h3-9,13,17,19H,10-12,14-15H2,1-2H3,(H,28,30)/t17-,19+/m0/s1.
What are the key properties of (1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide?
(1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-[(5S)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]-methylamino]-2-fluorocyclohexa-1,3-dien-1-yl]-N-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 89341176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).