tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate

C29H35F3N4O5S — CID 130277575

IUPACtert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H35F3N4O5S/c1-5-42(39,40)22-9-6-19(7-10-22)17-33-25(37)21-8-11-24-23(16-21)34-26(29(30,31)32)36(24)18-20-12-14-35(15-13-20)27(38)41-28(2,3)4/h6-11,16,20H,5,12-15,17-18H2,1-4H3,(H,33,37)
InChIKeyPACBXWGZWJKVDM-UHFFFAOYSA-N
MW608.68 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 130277575) has the molecular formula C29H35F3N4O5S and a molecular weight of 608.68 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID130277575
Molecular FormulaC29H35F3N4O5S
Molecular Weight608.68 g/mol
Exact Mass608.23
IUPAC Nametert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H35F3N4O5S/c1-5-42(39,40)22-9-6-19(7-10-22)17-33-25(37)21-8-11-24-23(16-21)34-26(29(30,31)32)36(24)18-20-12-14-35(15-13-20)27(38)41-28(2,3)4/h6-11,16,20H,5,12-15,17-18H2,1-4H3,(H,33,37)
InChIKeyPACBXWGZWJKVDM-UHFFFAOYSA-N
XLogP5.43
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 130277575) is tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PACBXWGZWJKVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O5S/c1-5-42(39,40)22-9-6-19(7-10-22)17-33-25(37)21-8-11-24-23(16-21)34-26(29(30,31)32)36(24)18-20-12-14-35(15-13-20)27(38)41-28(2,3)4/h6-11,16,20H,5,12-15,17-18H2,1-4H3,(H,33,37).
What are the key properties of tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 608.68 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[(4-ethylsulfonylphenyl)methylcarbamoyl]-2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130277575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).