9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C32H32F3N5OS — CID 22640149

IUPAC9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCN2CCN(c3nc(-c4ccccc4)ns3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C32H32F3N5OS/c33-32(34,35)22-36-29(41)31(26-14-6-4-12-24(26)25-13-5-7-15-27(25)31)16-8-9-17-39-18-20-40(21-19-39)30-37-28(38-42-30)23-10-2-1-3-11-23/h1-7,10-15H,8-9,16-22H2,(H,36,41)
InChIKeyOPLUFNROQJFTRT-UHFFFAOYSA-N
MW591.70 g/mol
LogP6.14
Rot. Bonds9

About 9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22640149) has the molecular formula C32H32F3N5OS and a molecular weight of 591.70 g/mol. Its IUPAC name is 9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22640149
Molecular FormulaC32H32F3N5OS
Molecular Weight591.70 g/mol
Exact Mass591.23
IUPAC Name9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCN2CCN(c3nc(-c4ccccc4)ns3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C32H32F3N5OS/c33-32(34,35)22-36-29(41)31(26-14-6-4-12-24(26)25-13-5-7-15-27(25)31)16-8-9-17-39-18-20-40(21-19-39)30-37-28(38-42-30)23-10-2-1-3-11-23/h1-7,10-15H,8-9,16-22H2,(H,36,41)
InChIKeyOPLUFNROQJFTRT-UHFFFAOYSA-N
XLogP6.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22640149) is 9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCN2CCN(c3nc(-c4ccccc4)ns3)CC2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is OPLUFNROQJFTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5OS/c33-32(34,35)22-36-29(41)31(26-14-6-4-12-24(26)25-13-5-7-15-27(25)31)16-8-9-17-39-18-20-40(21-19-39)30-37-28(38-42-30)23-10-2-1-3-11-23/h1-7,10-15H,8-9,16-22H2,(H,36,41).
What are the key properties of 9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 591.70 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22640149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).