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

C30H41F3N2O — CID 67628678

IUPAC1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCCN(CCCCC)CCCCc1cccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C30H41F3N2O/c1-3-5-10-19-35(20-11-6-4-2)21-12-9-14-23-15-13-18-25-24-16-7-8-17-26(24)28(27(23)25)29(36)34-22-30(31,32)33/h7-8,13,15-18,28H,3-6,9-12,14,19-22H2,1-2H3,(H,34,36)
InChIKeyZWERUYKHIFEZRB-UHFFFAOYSA-N
MW502.67 g/mol
LogP7.48
Rot. Bonds15

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

1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 67628678) has the molecular formula C30H41F3N2O and a molecular weight of 502.67 g/mol. Its IUPAC name is 1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

Compound Name1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
PubChem CID67628678
Molecular FormulaC30H41F3N2O
Molecular Weight502.67 g/mol
Exact Mass502.32
IUPAC Name1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCCN(CCCCC)CCCCc1cccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C30H41F3N2O/c1-3-5-10-19-35(20-11-6-4-2)21-12-9-14-23-15-13-18-25-24-16-7-8-17-26(24)28(27(23)25)29(36)34-22-30(31,32)33/h7-8,13,15-18,28H,3-6,9-12,14,19-22H2,1-2H3,(H,34,36)
InChIKeyZWERUYKHIFEZRB-UHFFFAOYSA-N
XLogP7.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 57.48
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The IUPAC name of 1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 67628678) is 1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.
What is the SMILES notation for 1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The canonical SMILES for 1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is CCCCCN(CCCCC)CCCCc1cccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2.
What is the InChIKey of 1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The InChIKey is ZWERUYKHIFEZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N2O/c1-3-5-10-19-35(20-11-6-4-2)21-12-9-14-23-15-13-18-25-24-16-7-8-17-26(24)28(27(23)25)29(36)34-22-30(31,32)33/h7-8,13,15-18,28H,3-6,9-12,14,19-22H2,1-2H3,(H,34,36).
What are the key properties of 1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide has a molecular weight of 502.67 g/mol, XLogP of 7.48, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dipentylamino)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 67628678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).