N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide

C28H27F2N3O4 — CID 23987825

IUPACN-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESNC1CCCCC1N(Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C28H27F2N3O4/c29-20-11-19(12-21(30)14-20)28(35)33(24-4-2-1-3-23(24)31)15-17-5-8-22(9-6-17)32-27(34)18-7-10-25-26(13-18)37-16-36-25/h5-14,23-24H,1-4,15-16,31H2,(H,32,34)
InChIKeyJSNUWAXRPZPRKM-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.86
Rot. Bonds6

About N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 23987825) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID23987825
Molecular FormulaC28H27F2N3O4
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC NameN-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESNC1CCCCC1N(Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C28H27F2N3O4/c29-20-11-19(12-21(30)14-20)28(35)33(24-4-2-1-3-23(24)31)15-17-5-8-22(9-6-17)32-27(34)18-7-10-25-26(13-18)37-16-36-25/h5-14,23-24H,1-4,15-16,31H2,(H,32,34)
InChIKeyJSNUWAXRPZPRKM-UHFFFAOYSA-N
XLogP4.86
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23796763
N-(2-aminocyclohexyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,5-difluorobenzamide
CID 23912042
N-[4-[[(2-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-3,5-difluorobenzamide
CID 23823004
N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide
CID 23904820
N-(2-aminocyclohexyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23934541
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-[2-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-3-fluorobenzamide
CID 23960191
N-[(4-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3,5-difluorobenzamide
CID 23738640
N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23884328
N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982312
N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 35101594

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 23987825) is N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide is NC1CCCCC1N(Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1)C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JSNUWAXRPZPRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c29-20-11-19(12-21(30)14-20)28(35)33(24-4-2-1-3-23(24)31)15-17-5-8-22(9-6-17)32-27(34)18-7-10-25-26(13-18)37-16-36-25/h5-14,23-24H,1-4,15-16,31H2,(H,32,34).
What are the key properties of N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23987825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).