9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C33H34F3N3O2 — CID 54407434

IUPAC9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCN2CCC(n3cc4ccccc4c3O)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H34F3N3O2/c34-33(35,36)22-37-31(41)32(28-13-5-3-11-26(28)27-12-4-6-14-29(27)32)17-7-8-18-38-19-15-24(16-20-38)39-21-23-9-1-2-10-25(23)30(39)40/h1-6,9-14,21,24,40H,7-8,15-20,22H2,(H,37,41)
InChIKeyVRSIGMLHBDLWQA-UHFFFAOYSA-N
MW561.65 g/mol
LogP6.80
Rot. Bonds8

About 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 54407434) has the molecular formula C33H34F3N3O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID54407434
Molecular FormulaC33H34F3N3O2
Molecular Weight561.65 g/mol
Exact Mass561.26
IUPAC Name9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCN2CCC(n3cc4ccccc4c3O)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H34F3N3O2/c34-33(35,36)22-37-31(41)32(28-13-5-3-11-26(28)27-12-4-6-14-29(27)32)17-7-8-18-38-19-15-24(16-20-38)39-21-23-9-1-2-10-25(23)30(39)40/h1-6,9-14,21,24,40H,7-8,15-20,22H2,(H,37,41)
InChIKeyVRSIGMLHBDLWQA-UHFFFAOYSA-N
XLogP6.80
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 53668113
2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 53886543
2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54031406
9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 54211265
N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide
CID 90702016
(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 90824016
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide
CID 90978829
2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91057930
2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91078396
2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91090160
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 91096087
2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91119393

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 54407434) is 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCN2CCC(n3cc4ccccc4c3O)CC2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is VRSIGMLHBDLWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O2/c34-33(35,36)22-37-31(41)32(28-13-5-3-11-26(28)27-12-4-6-14-29(27)32)17-7-8-18-38-19-15-24(16-20-38)39-21-23-9-1-2-10-25(23)30(39)40/h1-6,9-14,21,24,40H,7-8,15-20,22H2,(H,37,41).
What are the key properties of 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 54407434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).