ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate

C34H35F6N3O3 — CID 22180600

IUPACethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H35F6N3O3/c1-2-46-30(44)26-14-13-23(21-29(26)34(38,39)40)43-19-17-42(18-20-43)16-8-7-15-32(31(45)41-22-33(35,36)37)27-11-5-3-9-24(27)25-10-4-6-12-28(25)32/h3-6,9-14,21H,2,7-8,15-20,22H2,1H3,(H,41,45)
InChIKeySRLXBRSBYQFKJI-UHFFFAOYSA-N
MW647.66 g/mol
LogP6.82
Rot. Bonds10

About ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate

ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate (PubChem CID 22180600) has the molecular formula C34H35F6N3O3 and a molecular weight of 647.66 g/mol. Its IUPAC name is ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate
PubChem CID22180600
Molecular FormulaC34H35F6N3O3
Molecular Weight647.66 g/mol
Exact Mass647.26
IUPAC Nameethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H35F6N3O3/c1-2-46-30(44)26-14-13-23(21-29(26)34(38,39)40)43-19-17-42(18-20-43)16-8-7-15-32(31(45)41-22-33(35,36)37)27-11-5-3-9-24(27)25-10-4-6-12-28(25)32/h3-6,9-14,21H,2,7-8,15-20,22H2,1H3,(H,41,45)
InChIKeySRLXBRSBYQFKJI-UHFFFAOYSA-N
XLogP6.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.66
LogP ≤ 56.82
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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Related Compounds

ethyl 2-chloro-4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180630
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
CID 22640107
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180300
N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide
CID 22640147
ethyl 6-methylidene-5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]propyl]piperazin-1-yl]cyclohexa-2,4-diene-1-carboxylate
CID 86594989
9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640142
9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22180418
9-[4-[4-(6-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640193
9-[4-[4-(pentanoylamino)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54156865
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
9-[4-[4-[(3-methylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54147603

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate (CID 22180600) is ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate?
The InChIKey is SRLXBRSBYQFKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F6N3O3/c1-2-46-30(44)26-14-13-23(21-29(26)34(38,39)40)43-19-17-42(18-20-43)16-8-7-15-32(31(45)41-22-33(35,36)37)27-11-5-3-9-24(27)25-10-4-6-12-28(25)32/h3-6,9-14,21H,2,7-8,15-20,22H2,1H3,(H,41,45).
What are the key properties of ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate?
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate has a molecular weight of 647.66 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 22180600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).