N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide

C28H28F2N4O4 — CID 162624796

IUPACN-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCCN)c1
InChIInChI=1S/C28H28F2N4O4/c1-17-7-10-23(33-24(17)18-5-4-6-19(15-18)25(35)32-14-3-2-13-31)34-26(36)27(11-12-27)20-8-9-21-22(16-20)38-28(29,30)37-21/h4-10,15-16H,2-3,11-14,31H2,1H3,(H,32,35)(H,33,34,36)
InChIKeyIRVIVZKJLLJZSW-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.52
Rot. Bonds9

About N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide

N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (PubChem CID 162624796) has the molecular formula C28H28F2N4O4 and a molecular weight of 522.55 g/mol. Its IUPAC name is N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
PubChem CID162624796
Molecular FormulaC28H28F2N4O4
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC NameN-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCCN)c1
InChIInChI=1S/C28H28F2N4O4/c1-17-7-10-23(33-24(17)18-5-4-6-19(15-18)25(35)32-14-3-2-13-31)34-26(36)27(11-12-27)20-8-9-21-22(16-20)38-28(29,30)37-21/h4-10,15-16H,2-3,11-14,31H2,1H3,(H,32,35)(H,33,34,36)
InChIKeyIRVIVZKJLLJZSW-UHFFFAOYSA-N
XLogP4.52
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
The IUPAC name of N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (CID 162624796) is N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide.
What is the SMILES notation for N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
The canonical SMILES for N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCCN)c1.
What is the InChIKey of N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
The InChIKey is IRVIVZKJLLJZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O4/c1-17-7-10-23(33-24(17)18-5-4-6-19(15-18)25(35)32-14-3-2-13-31)34-26(36)27(11-12-27)20-8-9-21-22(16-20)38-28(29,30)37-21/h4-10,15-16H,2-3,11-14,31H2,1H3,(H,32,35)(H,33,34,36).
What are the key properties of N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide has a molecular weight of 522.55 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide is sourced from PubChem (CID 162624796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).