9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C33H36F3N5O — CID 22636256

IUPAC9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCC(CCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)N1CCN(c2nc3ccccc3n2C)CC1
InChIInChI=1S/C33H36F3N5O/c1-23(40-18-20-41(21-19-40)31-38-28-15-7-8-16-29(28)39(31)2)10-9-17-32(30(42)37-22-33(34,35)36)26-13-5-3-11-24(26)25-12-4-6-14-27(25)32/h3-8,11-16,23H,9-10,17-22H2,1-2H3,(H,37,42)
InChIKeyQDENQNXPXUOJSF-UHFFFAOYSA-N
MW575.68 g/mol
LogP5.90
Rot. Bonds8

About 9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22636256) has the molecular formula C33H36F3N5O and a molecular weight of 575.68 g/mol. Its IUPAC name is 9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22636256
Molecular FormulaC33H36F3N5O
Molecular Weight575.68 g/mol
Exact Mass575.29
IUPAC Name9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCC(CCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)N1CCN(c2nc3ccccc3n2C)CC1
InChIInChI=1S/C33H36F3N5O/c1-23(40-18-20-41(21-19-40)31-38-28-15-7-8-16-29(28)39(31)2)10-9-17-32(30(42)37-22-33(34,35)36)26-13-5-3-11-24(26)25-12-4-6-14-27(25)32/h3-8,11-16,23H,9-10,17-22H2,1-2H3,(H,37,42)
InChIKeyQDENQNXPXUOJSF-UHFFFAOYSA-N
XLogP5.90
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22636256) is 9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is CC(CCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)N1CCN(c2nc3ccccc3n2C)CC1.
What is the InChIKey of 9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is QDENQNXPXUOJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O/c1-23(40-18-20-41(21-19-40)31-38-28-15-7-8-16-29(28)39(31)2)10-9-17-32(30(42)37-22-33(34,35)36)26-13-5-3-11-24(26)25-12-4-6-14-27(25)32/h3-8,11-16,23H,9-10,17-22H2,1-2H3,(H,37,42).
What are the key properties of 9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 575.68 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22636256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).