9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C42H43F6N3O3 — CID 22891339

IUPAC9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)C1CCC(NC(O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C42H43F6N3O3/c43-41(44,45)26-50-39(54)40(35-14-6-4-11-32(35)33-12-5-7-15-36(33)40)24-8-1-9-25-49-37(52)28-18-22-30(23-19-28)51-38(53)34-13-3-2-10-31(34)27-16-20-29(21-17-27)42(46,47)48/h2-7,10-17,20-21,28,30,38,51,53H,1,8-9,18-19,22-26H2,(H,49,52)(H,50,54)
InChIKeyCUIUUJPWBXWHTA-UHFFFAOYSA-N
MW751.81 g/mol
LogP8.83
Rot. Bonds13

About 9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22891339) has the molecular formula C42H43F6N3O3 and a molecular weight of 751.81 g/mol. Its IUPAC name is 9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22891339
Molecular FormulaC42H43F6N3O3
Molecular Weight751.81 g/mol
Exact Mass751.32
IUPAC Name9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)C1CCC(NC(O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C42H43F6N3O3/c43-41(44,45)26-50-39(54)40(35-14-6-4-11-32(35)33-12-5-7-15-36(33)40)24-8-1-9-25-49-37(52)28-18-22-30(23-19-28)51-38(53)34-13-3-2-10-31(34)27-16-20-29(21-17-27)42(46,47)48/h2-7,10-17,20-21,28,30,38,51,53H,1,8-9,18-19,22-26H2,(H,49,52)(H,50,54)
InChIKeyCUIUUJPWBXWHTA-UHFFFAOYSA-N
XLogP8.83
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.81
LogP ≤ 58.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22891339) is 9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)C1CCC(NC(O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is CUIUUJPWBXWHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F6N3O3/c43-41(44,45)26-50-39(54)40(35-14-6-4-11-32(35)33-12-5-7-15-36(33)40)24-8-1-9-25-49-37(52)28-18-22-30(23-19-28)51-38(53)34-13-3-2-10-31(34)27-16-20-29(21-17-27)42(46,47)48/h2-7,10-17,20-21,28,30,38,51,53H,1,8-9,18-19,22-26H2,(H,49,52)(H,50,54).
What are the key properties of 9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 751.81 g/mol, XLogP of 8.83, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).