tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate

C31H43F3N6O5 — CID 146217163

IUPACtert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C31H43F3N6O5/c1-30(2,3)45-29(43)36-13-7-5-4-6-12-35-26(41)20-39-14-10-23(11-15-39)44-24-9-8-21-18-40(19-22(21)16-24)25-17-37-38-28(42)27(25)31(32,33)34/h8-9,16-17,23H,4-7,10-15,18-20H2,1-3H3,(H,35,41)(H,36,43)(H,38,42)
InChIKeyOTIAWCYKHZFPGR-UHFFFAOYSA-N
MW636.72 g/mol
LogP4.35
Rot. Bonds12

About tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate

tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate (PubChem CID 146217163) has the molecular formula C31H43F3N6O5 and a molecular weight of 636.72 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate
PubChem CID146217163
Molecular FormulaC31H43F3N6O5
Molecular Weight636.72 g/mol
Exact Mass636.32
IUPAC Nametert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C31H43F3N6O5/c1-30(2,3)45-29(43)36-13-7-5-4-6-12-35-26(41)20-39-14-10-23(11-15-39)44-24-9-8-21-18-40(19-22(21)16-24)25-17-37-38-28(42)27(25)31(32,33)34/h8-9,16-17,23H,4-7,10-15,18-20H2,1-3H3,(H,35,41)(H,36,43)(H,38,42)
InChIKeyOTIAWCYKHZFPGR-UHFFFAOYSA-N
XLogP4.35
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.72
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate with MolForge

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Related Compounds

2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetic acid
CID 146217112
N-(6-aminohexyl)-2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetamide;hydrochloride
CID 146217116
5-(5-(Piperidin-4-yloxy)isoindolin-2-yl)-4-(trifluoromethyl)pyridazin-3(2H)-one
CID 146217126
4-[4-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218025
4-(5-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218193
4-[6-[2-(dimethylamino)ethoxy]-4-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218315
4-[5-fluoro-6-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218396
4-[5-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218397
4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218433
4-(4-fluoro-7-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218463
4-(5-fluoro-1-methyl-6-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218576
4-[5-(1-acetylpiperidin-4-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218594

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate (CID 146217163) is tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNC(=O)CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1.
What is the InChIKey of tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate?
The InChIKey is OTIAWCYKHZFPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3N6O5/c1-30(2,3)45-29(43)36-13-7-5-4-6-12-35-26(41)20-39-14-10-23(11-15-39)44-24-9-8-21-18-40(19-22(21)16-24)25-17-37-38-28(42)27(25)31(32,33)34/h8-9,16-17,23H,4-7,10-15,18-20H2,1-3H3,(H,35,41)(H,36,43)(H,38,42).
What are the key properties of tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate?
tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate has a molecular weight of 636.72 g/mol, XLogP of 4.35, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]carbamate is sourced from PubChem (CID 146217163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).