9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C34H38F3N3O4 — CID 15551778

IUPAC9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCOc1ccc(CC(=O)N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1OC
InChIInChI=1S/C34H38F3N3O4/c1-43-29-14-13-24(21-30(29)44-2)22-31(41)40-19-17-39(18-20-40)16-8-7-15-33(32(42)38-23-34(35,36)37)27-11-5-3-9-25(27)26-10-4-6-12-28(26)33/h3-6,9-14,21H,7-8,15-20,22-23H2,1-2H3,(H,38,42)
InChIKeyCUPGAQXTCPTSGF-UHFFFAOYSA-N
MW609.69 g/mol
LogP5.21
Rot. Bonds11

About 9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 15551778) has the molecular formula C34H38F3N3O4 and a molecular weight of 609.69 g/mol. Its IUPAC name is 9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID15551778
Molecular FormulaC34H38F3N3O4
Molecular Weight609.69 g/mol
Exact Mass609.28
IUPAC Name9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCOc1ccc(CC(=O)N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1OC
InChIInChI=1S/C34H38F3N3O4/c1-43-29-14-13-24(21-30(29)44-2)22-31(41)40-19-17-39(18-20-40)16-8-7-15-33(32(42)38-23-34(35,36)37)27-11-5-3-9-25(27)26-10-4-6-12-28(26)33/h3-6,9-14,21H,7-8,15-20,22-23H2,1-2H3,(H,38,42)
InChIKeyCUPGAQXTCPTSGF-UHFFFAOYSA-N
XLogP5.21
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 55.21
H-Bond Donors ≤ 51
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-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 15551778) is 9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is COc1ccc(CC(=O)N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1OC.
What is the InChIKey of 9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is CUPGAQXTCPTSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N3O4/c1-43-29-14-13-24(21-30(29)44-2)22-31(41)40-19-17-39(18-20-40)16-8-7-15-33(32(42)38-23-34(35,36)37)27-11-5-3-9-25(27)26-10-4-6-12-28(26)33/h3-6,9-14,21H,7-8,15-20,22-23H2,1-2H3,(H,38,42).
What are the key properties of 9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 609.69 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 15551778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).