4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

C30H41F3N2O — CID 67628676

IUPAC4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCCN(CCCCC)C(CCC)c1cccc2c1-c1ccccc1C2C(=O)NCC(F)(F)F
InChIInChI=1S/C30H41F3N2O/c1-4-7-11-19-35(20-12-8-5-2)26(14-6-3)24-17-13-18-25-27(24)22-15-9-10-16-23(22)28(25)29(36)34-21-30(31,32)33/h9-10,13,15-18,26,28H,4-8,11-12,14,19-21H2,1-3H3,(H,34,36)
InChIKeyBQWXHFDHRFOFIL-UHFFFAOYSA-N
MW502.67 g/mol
LogP8.00
Rot. Bonds14

About 4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 67628676) has the molecular formula C30H41F3N2O and a molecular weight of 502.67 g/mol. Its IUPAC name is 4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

Compound Name4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
PubChem CID67628676
Molecular FormulaC30H41F3N2O
Molecular Weight502.67 g/mol
Exact Mass502.32
IUPAC Name4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCCN(CCCCC)C(CCC)c1cccc2c1-c1ccccc1C2C(=O)NCC(F)(F)F
InChIInChI=1S/C30H41F3N2O/c1-4-7-11-19-35(20-12-8-5-2)26(14-6-3)24-17-13-18-25-27(24)22-15-9-10-16-23(22)28(25)29(36)34-21-30(31,32)33/h9-10,13,15-18,26,28H,4-8,11-12,14,19-21H2,1-3H3,(H,34,36)
InChIKeyBQWXHFDHRFOFIL-UHFFFAOYSA-N
XLogP8.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Indecainide
CID 52195
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
CID 6918854
(2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-isobutyl-2,5-dioxopiperazin-1-yl]-N,N-dimethylethanamide
CID 11465834
(3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 11569527
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide
CID 11590596
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 11598736
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methylacetamide
CID 11662784
CCR2 Antagonist
CID 44454820
[3H]Gsk931145
CID 73755091
trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 44425645
trans-(1R,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylpropyl)-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425647
N-(4-((2,3-dihydro-1H-inden-2-yl)(propyl)amino)butyl)biphenyl-2-carboxamide
CID 54585226

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The IUPAC name of 4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 67628676) is 4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.
What is the SMILES notation for 4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The canonical SMILES for 4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is CCCCCN(CCCCC)C(CCC)c1cccc2c1-c1ccccc1C2C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The InChIKey is BQWXHFDHRFOFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N2O/c1-4-7-11-19-35(20-12-8-5-2)26(14-6-3)24-17-13-18-25-27(24)22-15-9-10-16-23(22)28(25)29(36)34-21-30(31,32)33/h9-10,13,15-18,26,28H,4-8,11-12,14,19-21H2,1-3H3,(H,34,36).
What are the key properties of 4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide has a molecular weight of 502.67 g/mol, XLogP of 8.00, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 67628676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).