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

C37H35F6N3O — CID 22640147

IUPACN-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCN2CCN(c3cccc(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C37H35F6N3O/c38-36(39,40)25-44-34(47)35(32-12-3-1-10-30(32)31-11-2-4-13-33(31)35)18-5-6-19-45-20-22-46(23-21-45)29-9-7-8-27(24-29)26-14-16-28(17-15-26)37(41,42)43/h1-4,7-17,24H,5-6,18-23,25H2,(H,44,47)
InChIKeyQNBGSBKOLDBEAW-UHFFFAOYSA-N
MW651.70 g/mol
LogP8.31
Rot. Bonds9

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

N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide (PubChem CID 22640147) has the molecular formula C37H35F6N3O and a molecular weight of 651.70 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide
PubChem CID22640147
Molecular FormulaC37H35F6N3O
Molecular Weight651.70 g/mol
Exact Mass651.27
IUPAC NameN-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCN2CCN(c3cccc(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C37H35F6N3O/c38-36(39,40)25-44-34(47)35(32-12-3-1-10-30(32)31-11-2-4-13-33(31)35)18-5-6-19-45-20-22-46(23-21-45)29-9-7-8-27(24-29)26-14-16-28(17-15-26)37(41,42)43/h1-4,7-17,24H,5-6,18-23,25H2,(H,44,47)
InChIKeyQNBGSBKOLDBEAW-UHFFFAOYSA-N
XLogP8.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
9-[4-[4-(6-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640193
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate
CID 22180600
9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640142
ethyl 2-chloro-4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180630
9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 19705176
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-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22180418
4-phenyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-2-carboxamide
CID 19705141
9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22636367
9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22636289

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide (CID 22640147) is N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCN2CCN(c3cccc(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccccc2-c2ccccc21.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide?
The InChIKey is QNBGSBKOLDBEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F6N3O/c38-36(39,40)25-44-34(47)35(32-12-3-1-10-30(32)31-11-2-4-13-33(31)35)18-5-6-19-45-20-22-46(23-21-45)29-9-7-8-27(24-29)26-14-16-28(17-15-26)37(41,42)43/h1-4,7-17,24H,5-6,18-23,25H2,(H,44,47).
What are the key properties of N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide?
N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide has a molecular weight of 651.70 g/mol, XLogP of 8.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide is sourced from PubChem (CID 22640147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).