[9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate

C31H32F3N5O2 — CID 70140970

IUPAC[9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3nc4ccccc4[nH]3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H32F3N5O2/c32-31(33,34)21-35-29(40)41-30(24-11-3-1-9-22(24)23-10-2-4-12-25(23)30)15-7-8-16-38-17-19-39(20-18-38)28-36-26-13-5-6-14-27(26)37-28/h1-6,9-14H,7-8,15-21H2,(H,35,40)(H,36,37)
InChIKeyJUVRIYVIUREMGB-UHFFFAOYSA-N
MW563.62 g/mol
LogP6.07
Rot. Bonds8

About [9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate

[9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 70140970) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is [9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID70140970
Molecular FormulaC31H32F3N5O2
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC Name[9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3nc4ccccc4[nH]3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H32F3N5O2/c32-31(33,34)21-35-29(40)41-30(24-11-3-1-9-22(24)23-10-2-4-12-25(23)30)15-7-8-16-38-17-19-39(20-18-38)28-36-26-13-5-6-14-27(26)37-28/h1-6,9-14H,7-8,15-21H2,(H,35,40)(H,36,37)
InChIKeyJUVRIYVIUREMGB-UHFFFAOYSA-N
XLogP6.07
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 70140970) is [9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is O=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3nc4ccccc4[nH]3)CC2)c2ccccc2-c2ccccc21.
What is the InChIKey of [9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is JUVRIYVIUREMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O2/c32-31(33,34)21-35-29(40)41-30(24-11-3-1-9-22(24)23-10-2-4-12-25(23)30)15-7-8-16-38-17-19-39(20-18-38)28-36-26-13-5-6-14-27(26)37-28/h1-6,9-14H,7-8,15-21H2,(H,35,40)(H,36,37).
What are the key properties of [9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
[9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 563.62 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 70140970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).