9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C38H42F3N3O2 — CID 19705166

IUPAC9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)C1=CCCCC1c1ccccc1
InChIInChI=1S/C38H42F3N3O2/c39-38(40,41)26-42-36(46)37(33-18-8-6-15-30(33)31-16-7-9-19-34(31)37)22-10-11-23-44-24-20-28(21-25-44)43-35(45)32-17-5-4-14-29(32)27-12-2-1-3-13-27/h1-3,6-9,12-13,15-19,28-29H,4-5,10-11,14,20-26H2,(H,42,46)(H,43,45)
InChIKeyGMCJVGNTMSIXAD-UHFFFAOYSA-N
MW629.77 g/mol
LogP7.28
Rot. Bonds10

About 9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 19705166) has the molecular formula C38H42F3N3O2 and a molecular weight of 629.77 g/mol. Its IUPAC name is 9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID19705166
Molecular FormulaC38H42F3N3O2
Molecular Weight629.77 g/mol
Exact Mass629.32
IUPAC Name9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)C1=CCCCC1c1ccccc1
InChIInChI=1S/C38H42F3N3O2/c39-38(40,41)26-42-36(46)37(33-18-8-6-15-30(33)31-16-7-9-19-34(31)37)22-10-11-23-44-24-20-28(21-25-44)43-35(45)32-17-5-4-14-29(32)27-12-2-1-3-13-27/h1-3,6-9,12-13,15-19,28-29H,4-5,10-11,14,20-26H2,(H,42,46)(H,43,45)
InChIKeyGMCJVGNTMSIXAD-UHFFFAOYSA-N
XLogP7.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 57.28
H-Bond Donors ≤ 52
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-[(2-hydroxybenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 162576696
9-[4-[4-[(3-methylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54147603
9-[4-[4-[(2-anilinobenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54531955
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-(pentanoylamino)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54156865
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
N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide
CID 162576642
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide
CID 163583130
2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate
CID 57148250
9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 67718432
9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide
CID 147630946

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 19705166) is 9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)C1=CCCCC1c1ccccc1.
What is the InChIKey of 9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is GMCJVGNTMSIXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N3O2/c39-38(40,41)26-42-36(46)37(33-18-8-6-15-30(33)31-16-7-9-19-34(31)37)22-10-11-23-44-24-20-28(21-25-44)43-35(45)32-17-5-4-14-29(32)27-12-2-1-3-13-27/h1-3,6-9,12-13,15-19,28-29H,4-5,10-11,14,20-26H2,(H,42,46)(H,43,45).
What are the key properties of 9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 629.77 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 19705166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).