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

C32H31F3N4O2S — CID 22891577

IUPACN-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(SCCCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)[nH]1
InChIInChI=1S/C32H31F3N4O2S/c33-32(34,35)21-38-29(41)31(25-15-7-5-13-23(25)24-14-6-8-16-26(24)31)17-9-2-10-18-42-30-37-20-27(39-30)28(40)36-19-22-11-3-1-4-12-22/h1,3-8,11-16,20H,2,9-10,17-19,21H2,(H,36,40)(H,37,39)(H,38,41)
InChIKeyWUBRVMNFMWTTFK-UHFFFAOYSA-N
MW592.69 g/mol
LogP6.64
Rot. Bonds12

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

N-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide (PubChem CID 22891577) has the molecular formula C32H31F3N4O2S and a molecular weight of 592.69 g/mol. Its IUPAC name is N-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide
PubChem CID22891577
Molecular FormulaC32H31F3N4O2S
Molecular Weight592.69 g/mol
Exact Mass592.21
IUPAC NameN-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(SCCCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)[nH]1
InChIInChI=1S/C32H31F3N4O2S/c33-32(34,35)21-38-29(41)31(25-15-7-5-13-23(25)24-14-6-8-16-26(24)31)17-9-2-10-18-42-30-37-20-27(39-30)28(40)36-19-22-11-3-1-4-12-22/h1,3-8,11-16,20H,2,9-10,17-19,21H2,(H,36,40)(H,37,39)(H,38,41)
InChIKeyWUBRVMNFMWTTFK-UHFFFAOYSA-N
XLogP6.64
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide
CID 22891621
9-[5-(1,3-thiazol-2-ylsulfanyl)pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891382
9-[4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891248
9-[5-[3-[[hydroxy(phenyl)methyl]amino]propanoylamino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 147344494
N-benzyl-9-(3-phenylpropyl)fluorene-9-carboxamide
CID 18409342
9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15428268
9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891220
9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide
CID 22891311
9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide
CID 22891313
2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide
CID 22891072
9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 18409344
9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide
CID 22636275

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide (CID 22891577) is N-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide is O=C(NCc1ccccc1)c1cnc(SCCCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)[nH]1.
What is the InChIKey of N-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide?
The InChIKey is WUBRVMNFMWTTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O2S/c33-32(34,35)21-38-29(41)31(25-15-7-5-13-23(25)24-14-6-8-16-26(24)31)17-9-2-10-18-42-30-37-20-27(39-30)28(40)36-19-22-11-3-1-4-12-22/h1,3-8,11-16,20H,2,9-10,17-19,21H2,(H,36,40)(H,37,39)(H,38,41).
What are the key properties of N-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide?
N-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide has a molecular weight of 592.69 g/mol, XLogP of 6.64, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 22891577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).