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

C29H30F2N4O4 — CID 162624818

IUPACN-(5-aminopentyl)-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)NCCCCCN)c1
InChIInChI=1S/C29H30F2N4O4/c1-18-8-11-24(34-25(18)19-6-5-7-20(16-19)26(36)33-15-4-2-3-14-32)35-27(37)28(12-13-28)21-9-10-22-23(17-21)39-29(30,31)38-22/h5-11,16-17H,2-4,12-15,32H2,1H3,(H,33,36)(H,34,35,37)
InChIKeyDCSVBINDENZOQD-UHFFFAOYSA-N
MW536.58 g/mol
LogP4.91
Rot. Bonds10

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

N-(5-aminopentyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (PubChem CID 162624818) has the molecular formula C29H30F2N4O4 and a molecular weight of 536.58 g/mol. Its IUPAC name is N-(5-aminopentyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(5-aminopentyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
PubChem CID162624818
Molecular FormulaC29H30F2N4O4
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC NameN-(5-aminopentyl)-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)NCCCCCN)c1
InChIInChI=1S/C29H30F2N4O4/c1-18-8-11-24(34-25(18)19-6-5-7-20(16-19)26(36)33-15-4-2-3-14-32)35-27(37)28(12-13-28)21-9-10-22-23(17-21)39-29(30,31)38-22/h5-11,16-17H,2-4,12-15,32H2,1H3,(H,33,36)(H,34,35,37)
InChIKeyDCSVBINDENZOQD-UHFFFAOYSA-N
XLogP4.91
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.91
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-(5-aminopentyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
The IUPAC name of N-(5-aminopentyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (CID 162624818) is N-(5-aminopentyl)-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-(5-aminopentyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
The canonical SMILES for N-(5-aminopentyl)-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)NCCCCCN)c1.
What is the InChIKey of N-(5-aminopentyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
The InChIKey is DCSVBINDENZOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O4/c1-18-8-11-24(34-25(18)19-6-5-7-20(16-19)26(36)33-15-4-2-3-14-32)35-27(37)28(12-13-28)21-9-10-22-23(17-21)39-29(30,31)38-22/h5-11,16-17H,2-4,12-15,32H2,1H3,(H,33,36)(H,34,35,37).
What are the key properties of N-(5-aminopentyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?
N-(5-aminopentyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide has a molecular weight of 536.58 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide is sourced from PubChem (CID 162624818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).