N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide

C39H30F6N2O3 — CID 22891464

IUPACN-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide
SMILESO=C(Nc1ccc(COCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C39H30F6N2O3/c40-38(41,42)24-46-36(49)37(33-11-5-3-8-30(33)31-9-4-6-12-34(31)37)21-22-50-23-25-13-19-28(20-14-25)47-35(48)32-10-2-1-7-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-20H,21-24H2,(H,46,49)(H,47,48)
InChIKeySXHYTNFPOYYRGK-UHFFFAOYSA-N
MW688.67 g/mol
LogP9.18
Rot. Bonds10

About N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide

N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide (PubChem CID 22891464) has the molecular formula C39H30F6N2O3 and a molecular weight of 688.67 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide
PubChem CID22891464
Molecular FormulaC39H30F6N2O3
Molecular Weight688.67 g/mol
Exact Mass688.22
IUPAC NameN-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide
SMILESO=C(Nc1ccc(COCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C39H30F6N2O3/c40-38(41,42)24-46-36(49)37(33-11-5-3-8-30(33)31-9-4-6-12-34(31)37)21-22-50-23-25-13-19-28(20-14-25)47-35(48)32-10-2-1-7-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-20H,21-24H2,(H,46,49)(H,47,48)
InChIKeySXHYTNFPOYYRGK-UHFFFAOYSA-N
XLogP9.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.67
LogP ≤ 59.18
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

ethyl 5-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-9-yl]propyl]piperazinyl]-2-methylbenzoate
CID 22180176
Ethyl 2-fluoro-4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180200
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180424
ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-9-yl]pentyl]piperazin-1-yl]benzoate
CID 22180446
ethyl 4-[4-[3-[9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-9-yl]propyl]piperazin-1-yl]benzoate
CID 22180539
Ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate
CID 22180600
[9-(2,2,2-Trifluoroethylcarbamoyl)fluoren-9-yl]methyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]propanoate
CID 23641303
2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
CID 57465433
2-[(2-Phenylbenzoyl)amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
CID 57465434
[4-(Ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
CID 57465435
[3-Naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
CID 57465448
2-[[2-(2-Phenylphenyl)acetyl]amino]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
CID 57473724

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide (CID 22891464) is N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide is O=C(Nc1ccc(COCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide?
The InChIKey is SXHYTNFPOYYRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F6N2O3/c40-38(41,42)24-46-36(49)37(33-11-5-3-8-30(33)31-9-4-6-12-34(31)37)21-22-50-23-25-13-19-28(20-14-25)47-35(48)32-10-2-1-7-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-20H,21-24H2,(H,46,49)(H,47,48).
What are the key properties of N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide?
N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide has a molecular weight of 688.67 g/mol, XLogP of 9.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-9-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methoxy]ethyl]fluorene-9-carboxamide is sourced from PubChem (CID 22891464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).