N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide

C29H33F3N4O2S — CID 22891621

IUPACN,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide
SMILESCCN(CC)C(=O)c1cnc(SCCCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)[nH]1
InChIInChI=1S/C29H33F3N4O2S/c1-3-36(4-2)25(37)24-18-33-27(35-24)39-17-11-5-10-16-28(26(38)34-19-29(30,31)32)22-14-8-6-12-20(22)21-13-7-9-15-23(21)28/h6-9,12-15,18H,3-5,10-11,16-17,19H2,1-2H3,(H,33,35)(H,34,38)
InChIKeyWFILMOPUGVGXHO-UHFFFAOYSA-N
MW558.67 g/mol
LogP6.19
Rot. Bonds12

About N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide

N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide (PubChem CID 22891621) has the molecular formula C29H33F3N4O2S and a molecular weight of 558.67 g/mol. Its IUPAC name is N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide
PubChem CID22891621
Molecular FormulaC29H33F3N4O2S
Molecular Weight558.67 g/mol
Exact Mass558.23
IUPAC NameN,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide
SMILESCCN(CC)C(=O)c1cnc(SCCCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)[nH]1
InChIInChI=1S/C29H33F3N4O2S/c1-3-36(4-2)25(37)24-18-33-27(35-24)39-17-11-5-10-16-28(26(38)34-19-29(30,31)32)22-14-8-6-12-20(22)21-13-7-9-15-23(21)28/h6-9,12-15,18H,3-5,10-11,16-17,19H2,1-2H3,(H,33,35)(H,34,38)
InChIKeyWFILMOPUGVGXHO-UHFFFAOYSA-N
XLogP6.19
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 56.19
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide (CID 22891621) is N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide is CCN(CC)C(=O)c1cnc(SCCCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)[nH]1.
What is the InChIKey of N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide?
The InChIKey is WFILMOPUGVGXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O2S/c1-3-36(4-2)25(37)24-18-33-27(35-24)39-17-11-5-10-16-28(26(38)34-19-29(30,31)32)22-14-8-6-12-20(22)21-13-7-9-15-23(21)28/h6-9,12-15,18H,3-5,10-11,16-17,19H2,1-2H3,(H,33,35)(H,34,38).
What are the key properties of N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide?
N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide has a molecular weight of 558.67 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 22891621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).