tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate

C35H40F2N4O6 — CID 162624816

IUPACtert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H40F2N4O6/c1-22-12-15-28(41-31(43)34(16-17-34)25-13-14-26-27(21-25)46-35(36,37)45-26)40-29(22)23-10-9-11-24(20-23)30(42)38-18-7-5-6-8-19-39-32(44)47-33(2,3)4/h9-15,20-21H,5-8,16-19H2,1-4H3,(H,38,42)(H,39,44)(H,40,41,43)
InChIKeyGDXYOZCVEQCOHZ-UHFFFAOYSA-N
MW650.72 g/mol
LogP6.86
Rot. Bonds12

About tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate

tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate (PubChem CID 162624816) has the molecular formula C35H40F2N4O6 and a molecular weight of 650.72 g/mol. Its IUPAC name is tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate
PubChem CID162624816
Molecular FormulaC35H40F2N4O6
Molecular Weight650.72 g/mol
Exact Mass650.29
IUPAC Nametert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H40F2N4O6/c1-22-12-15-28(41-31(43)34(16-17-34)25-13-14-26-27(21-25)46-35(36,37)45-26)40-29(22)23-10-9-11-24(20-23)30(42)38-18-7-5-6-8-19-39-32(44)47-33(2,3)4/h9-15,20-21H,5-8,16-19H2,1-4H3,(H,38,42)(H,39,44)(H,40,41,43)
InChIKeyGDXYOZCVEQCOHZ-UHFFFAOYSA-N
XLogP6.86
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate (CID 162624816) is tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate?
The InChIKey is GDXYOZCVEQCOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2N4O6/c1-22-12-15-28(41-31(43)34(16-17-34)25-13-14-26-27(21-25)46-35(36,37)45-26)40-29(22)23-10-9-11-24(20-23)30(42)38-18-7-5-6-8-19-39-32(44)47-33(2,3)4/h9-15,20-21H,5-8,16-19H2,1-4H3,(H,38,42)(H,39,44)(H,40,41,43).
What are the key properties of tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate?
tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate has a molecular weight of 650.72 g/mol, XLogP of 6.86, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]hexyl]carbamate is sourced from PubChem (CID 162624816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).