9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C33H36F3N3O2 — CID 11039028

IUPAC9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC1CCCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1)c1ccccc1
InChIInChI=1S/C33H36F3N3O2/c34-33(35,36)23-38-31(41)32(28-16-6-4-14-26(28)27-15-5-7-17-29(27)32)18-8-9-19-39-20-10-11-24(22-39)21-37-30(40)25-12-2-1-3-13-25/h1-7,12-17,24H,8-11,18-23H2,(H,37,40)(H,38,41)
InChIKeyNBIAZLSUXMXZIJ-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.94
Rot. Bonds10

About 9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 11039028) has the molecular formula C33H36F3N3O2 and a molecular weight of 563.66 g/mol. Its IUPAC name is 9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID11039028
Molecular FormulaC33H36F3N3O2
Molecular Weight563.66 g/mol
Exact Mass563.28
IUPAC Name9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC1CCCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1)c1ccccc1
InChIInChI=1S/C33H36F3N3O2/c34-33(35,36)23-38-31(41)32(28-16-6-4-14-26(28)27-15-5-7-17-29(27)32)18-8-9-19-39-20-10-11-24(22-39)21-37-30(40)25-12-2-1-3-13-25/h1-7,12-17,24H,8-11,18-23H2,(H,37,40)(H,38,41)
InChIKeyNBIAZLSUXMXZIJ-UHFFFAOYSA-N
XLogP5.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Lomitapide
CID 9853053
Lomitapide Mesylate
CID 11274333
Lomitapide metabolite M9
CID 44394967
N-(4-((2,3-dihydro-1H-inden-2-yl)(propyl)amino)butyl)biphenyl-2-carboxamide
CID 54585226
4-fluoro-N-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]benzamide
CID 56683775
[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 489814
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide
CID 11226573
N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 11273508
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 11296572
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 11307701
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 11410490
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide
CID 11786769

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 11039028) is 9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC1CCCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)C1)c1ccccc1.
What is the InChIKey of 9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is NBIAZLSUXMXZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O2/c34-33(35,36)23-38-31(41)32(28-16-6-4-14-26(28)27-15-5-7-17-29(27)32)18-8-9-19-39-20-10-11-24(22-39)21-37-30(40)25-12-2-1-3-13-25/h1-7,12-17,24H,8-11,18-23H2,(H,37,40)(H,38,41).
What are the key properties of 9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-(benzamidomethyl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 11039028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).