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

C28H28FN3O4 — CID 23796763

IUPACN-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESNC1CCCCC1N(Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C28H28FN3O4/c29-21-5-3-4-20(14-21)28(34)32(24-7-2-1-6-23(24)30)16-18-8-11-22(12-9-18)31-27(33)19-10-13-25-26(15-19)36-17-35-25/h3-5,8-15,23-24H,1-2,6-7,16-17,30H2,(H,31,33)
InChIKeyBHKSHOGKRDSOOP-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.72
Rot. Bonds6

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

N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 23796763) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID23796763
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC NameN-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESNC1CCCCC1N(Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C28H28FN3O4/c29-21-5-3-4-20(14-21)28(34)32(24-7-2-1-6-23(24)30)16-18-8-11-22(12-9-18)31-27(33)19-10-13-25-26(15-19)36-17-35-25/h3-5,8-15,23-24H,1-2,6-7,16-17,30H2,(H,31,33)
InChIKeyBHKSHOGKRDSOOP-UHFFFAOYSA-N
XLogP4.72
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[4-[[(2-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23987825
N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide
CID 23904820
N-(2-aminocyclohexyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23855461
N-(2-aminocyclohexyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23934541
N-(2-aminocyclohexyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,5-difluorobenzamide
CID 23912042
N-[2-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-3-fluorobenzamide
CID 23960191
N-[4-[[(2-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-3,5-difluorobenzamide
CID 23823004
N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 35101594
N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23884328
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982312
3-N-(1,3-benzodioxol-5-yl)-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054717

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 23796763) is N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide is NC1CCCCC1N(Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BHKSHOGKRDSOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c29-21-5-3-4-20(14-21)28(34)32(24-7-2-1-6-23(24)30)16-18-8-11-22(12-9-18)31-27(33)19-10-13-25-26(15-19)36-17-35-25/h3-5,8-15,23-24H,1-2,6-7,16-17,30H2,(H,31,33).
What are the key properties of N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[[(2-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 4.72, 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-fluorobenzoyl)amino]methyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23796763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).