9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide

C26H24F4N2O — CID 174401347

IUPAC9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide
SMILESCCCCCc1ccc2c3c(C(N)=O)cccc3n(Cc3cc(C(F)(F)F)ccc3F)c2c1
InChIInChI=1S/C26H24F4N2O/c1-2-3-4-6-16-9-11-19-23(13-16)32(22-8-5-7-20(24(19)22)25(31)33)15-17-14-18(26(28,29)30)10-12-21(17)27/h5,7-14H,2-4,6,15H2,1H3,(H2,31,33)
InChIKeyMODJWUXLTPIMTR-UHFFFAOYSA-N
MW456.48 g/mol
LogP6.83
Rot. Bonds7

About 9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide

9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide (PubChem CID 174401347) has the molecular formula C26H24F4N2O and a molecular weight of 456.48 g/mol. Its IUPAC name is 9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide.

Molecular Properties

Compound Name9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide
PubChem CID174401347
Molecular FormulaC26H24F4N2O
Molecular Weight456.48 g/mol
Exact Mass456.18
IUPAC Name9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide
SMILESCCCCCc1ccc2c3c(C(N)=O)cccc3n(Cc3cc(C(F)(F)F)ccc3F)c2c1
InChIInChI=1S/C26H24F4N2O/c1-2-3-4-6-16-9-11-19-23(13-16)32(22-8-5-7-20(24(19)22)25(31)33)15-17-14-18(26(28,29)30)10-12-21(17)27/h5,7-14H,2-4,6,15H2,1H3,(H2,31,33)
InChIKeyMODJWUXLTPIMTR-UHFFFAOYSA-N
XLogP6.83
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 56.83
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

9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-propylcarbazole-4-carboxamide
CID 174414518
9-[(2,5-difluorophenyl)methyl]-7-(trifluoromethyl)carbazole-4-carboxamide
CID 174400744
9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-phenylcarbazole-4-carboxamide
CID 174401684
9-[(2,4-dimethylphenyl)methyl]-7-pentylcarbazole-4-carboxamide
CID 174414828
9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(4-methoxyphenyl)carbazole-4-carboxamide
CID 174414660
7-(trifluoromethyl)-9-[(2,3,4-trifluorophenyl)methyl]carbazole-4-carboxamide
CID 174399765
8-fluoro-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 175235633
7-butyl-9-(naphthalen-1-ylmethyl)carbazole-4-carboxamide
CID 174400032
9-[(4-cyanophenyl)methyl]-7-pentylcarbazole-4-carboxamide
CID 174417636
9-[(4-methylsulfonylphenyl)methyl]-7-pentylcarbazole-4-carboxamide
CID 174417959
7-ethyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 174414795
7-butyl-9-[(2-ethoxyphenyl)methyl]carbazole-4-carboxamide
CID 174400416

Frequently Asked Questions

What is the IUPAC name of 9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide?
The IUPAC name of 9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide (CID 174401347) is 9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide.
What is the SMILES notation for 9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide?
The canonical SMILES for 9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide is CCCCCc1ccc2c3c(C(N)=O)cccc3n(Cc3cc(C(F)(F)F)ccc3F)c2c1.
What is the InChIKey of 9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide?
The InChIKey is MODJWUXLTPIMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O/c1-2-3-4-6-16-9-11-19-23(13-16)32(22-8-5-7-20(24(19)22)25(31)33)15-17-14-18(26(28,29)30)10-12-21(17)27/h5,7-14H,2-4,6,15H2,1H3,(H2,31,33).
What are the key properties of 9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide?
9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-pentylcarbazole-4-carboxamide is sourced from PubChem (CID 174401347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).