N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C27H35FN4O — CID 155802792

IUPACN-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(NCc1ccccc1)C1NNC2CCC(c3cc(F)cc(CN4CCCCC4)c3)CC21
InChIInChI=1S/C27H35FN4O/c28-23-14-20(18-32-11-5-2-6-12-32)13-22(15-23)21-9-10-25-24(16-21)26(31-30-25)27(33)29-17-19-7-3-1-4-8-19/h1,3-4,7-8,13-15,21,24-26,30-31H,2,5-6,9-12,16-18H2,(H,29,33)
InChIKeyFYQJTSBNJUEGDX-UHFFFAOYSA-N
MW450.60 g/mol
LogP3.86
Rot. Bonds6

About N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 155802792) has the molecular formula C27H35FN4O and a molecular weight of 450.60 g/mol. Its IUPAC name is N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID155802792
Molecular FormulaC27H35FN4O
Molecular Weight450.60 g/mol
Exact Mass450.28
IUPAC NameN-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(NCc1ccccc1)C1NNC2CCC(c3cc(F)cc(CN4CCCCC4)c3)CC21
InChIInChI=1S/C27H35FN4O/c28-23-14-20(18-32-11-5-2-6-12-32)13-22(15-23)21-9-10-25-24(16-21)26(31-30-25)27(33)29-17-19-7-3-1-4-8-19/h1,3-4,7-8,13-15,21,24-26,30-31H,2,5-6,9-12,16-18H2,(H,29,33)
InChIKeyFYQJTSBNJUEGDX-UHFFFAOYSA-N
XLogP3.86
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199588
1-[2-(benzylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 52682822
1-[(2-fluorophenyl)methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917779
(2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide
CID 120634706
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 55838933
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43917657
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 119867361
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
N-benzyl-6-[(4-fluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126462563
3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119867333

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 155802792) is N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(NCc1ccccc1)C1NNC2CCC(c3cc(F)cc(CN4CCCCC4)c3)CC21.
What is the InChIKey of N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is FYQJTSBNJUEGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O/c28-23-14-20(18-32-11-5-2-6-12-32)13-22(15-23)21-9-10-25-24(16-21)26(31-30-25)27(33)29-17-19-7-3-1-4-8-19/h1,3-4,7-8,13-15,21,24-26,30-31H,2,5-6,9-12,16-18H2,(H,29,33).
What are the key properties of N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 450.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 155802792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).