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

C30H32F2N4O4 — CID 162624799

IUPACN-(6-aminohexyl)-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)NCCCCCCN)c1
InChIInChI=1S/C30H32F2N4O4/c1-19-9-12-25(35-26(19)20-7-6-8-21(17-20)27(37)34-16-5-3-2-4-15-33)36-28(38)29(13-14-29)22-10-11-23-24(18-22)40-30(31,32)39-23/h6-12,17-18H,2-5,13-16,33H2,1H3,(H,34,37)(H,35,36,38)
InChIKeyFSXAZBOKCOLELQ-UHFFFAOYSA-N
MW550.61 g/mol
LogP5.30
Rot. Bonds11

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

N-(6-aminohexyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (PubChem CID 162624799) has the molecular formula C30H32F2N4O4 and a molecular weight of 550.61 g/mol. Its IUPAC name is N-(6-aminohexyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
PubChem CID162624799
Molecular FormulaC30H32F2N4O4
Molecular Weight550.61 g/mol
Exact Mass550.24
IUPAC NameN-(6-aminohexyl)-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)NCCCCCCN)c1
InChIInChI=1S/C30H32F2N4O4/c1-19-9-12-25(35-26(19)20-7-6-8-21(17-20)27(37)34-16-5-3-2-4-15-33)36-28(38)29(13-14-29)22-10-11-23-24(18-22)40-30(31,32)39-23/h6-12,17-18H,2-5,13-16,33H2,1H3,(H,34,37)(H,35,36,38)
InChIKeyFSXAZBOKCOLELQ-UHFFFAOYSA-N
XLogP5.30
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.30
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-(6-aminohexyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
The IUPAC name of N-(6-aminohexyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (CID 162624799) is N-(6-aminohexyl)-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-(6-aminohexyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
The canonical SMILES for N-(6-aminohexyl)-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)NCCCCCCN)c1.
What is the InChIKey of N-(6-aminohexyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
The InChIKey is FSXAZBOKCOLELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O4/c1-19-9-12-25(35-26(19)20-7-6-8-21(17-20)27(37)34-16-5-3-2-4-15-33)36-28(38)29(13-14-29)22-10-11-23-24(18-22)40-30(31,32)39-23/h6-12,17-18H,2-5,13-16,33H2,1H3,(H,34,37)(H,35,36,38).
What are the key properties of N-(6-aminohexyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
N-(6-aminohexyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide has a molecular weight of 550.61 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide is sourced from PubChem (CID 162624799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).