9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine

C34H40F3N3O4 — CID 171932095

IUPAC9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
SMILESCOCc1ccc(CC(=O)N2CCN(CCCCC3(C(=O)O)c4ccccc4-c4ccccc43)CC2)cc1.NCC(F)(F)F
InChIInChI=1S/C32H36N2O4.C2H4F3N/c1-38-23-25-14-12-24(13-15-25)22-30(35)34-20-18-33(19-21-34)17-7-6-16-32(31(36)37)28-10-4-2-8-26(28)27-9-3-5-11-29(27)32;3-2(4,5)1-6/h2-5,8-15H,6-7,16-23H2,1H3,(H,36,37);1,6H2
InChIKeyOYGBTVOOTXXHHF-UHFFFAOYSA-N
MW611.71 g/mol
LogP5.25
Rot. Bonds10

About 9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine

9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine (PubChem CID 171932095) has the molecular formula C34H40F3N3O4 and a molecular weight of 611.71 g/mol. Its IUPAC name is 9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
PubChem CID171932095
Molecular FormulaC34H40F3N3O4
Molecular Weight611.71 g/mol
Exact Mass611.30
IUPAC Name9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
SMILESCOCc1ccc(CC(=O)N2CCN(CCCCC3(C(=O)O)c4ccccc4-c4ccccc43)CC2)cc1.NCC(F)(F)F
InChIInChI=1S/C32H36N2O4.C2H4F3N/c1-38-23-25-14-12-24(13-15-25)22-30(35)34-20-18-33(19-21-34)17-7-6-16-32(31(36)37)28-10-4-2-8-26(28)27-9-3-5-11-29(27)32;3-2(4,5)1-6/h2-5,8-15H,6-7,16-23H2,1H3,(H,36,37);1,6H2
InChIKeyOYGBTVOOTXXHHF-UHFFFAOYSA-N
XLogP5.25
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 55.25
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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Related Compounds

9-[4-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine
CID 162621753
9-[4-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 141040025
9-[4-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 141040006
9-[4-[4-(2-cyclohexylacetyl)piperazin-1-yl]butyl]fluorene-9-carboxylic acid
CID 174461621
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
1-(4-pentylpiperazin-1-yl)-2-phenylethanone
CID 113075097
9-[4-[4-(phenylcarbamoyl)-1,4-diazepan-1-yl]butyl]fluorene-9-carboxylic acid
CID 150262037
9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
CID 22640107
[9-[4-[4-(benzylcarbamoyl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 70143477
2-(4-methoxyphenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 113073361
ethyl 2-chloro-4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180630
9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640142

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine?
The IUPAC name of 9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine (CID 171932095) is 9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine.
What is the SMILES notation for 9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine?
The canonical SMILES for 9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine is COCc1ccc(CC(=O)N2CCN(CCCCC3(C(=O)O)c4ccccc4-c4ccccc43)CC2)cc1.NCC(F)(F)F.
What is the InChIKey of 9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine?
The InChIKey is OYGBTVOOTXXHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4.C2H4F3N/c1-38-23-25-14-12-24(13-15-25)22-30(35)34-20-18-33(19-21-34)17-7-6-16-32(31(36)37)28-10-4-2-8-26(28)27-9-3-5-11-29(27)32;3-2(4,5)1-6/h2-5,8-15H,6-7,16-23H2,1H3,(H,36,37);1,6H2.
What are the key properties of 9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine?
9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine has a molecular weight of 611.71 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[2-[4-(methoxymethyl)phenyl]acetyl]piperazin-1-yl]butyl]fluorene-9-carboxylic acid;2,2,2-trifluoroethanamine is sourced from PubChem (CID 171932095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).