tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate

C34H37F5N4O5S2 — CID 71206927

IUPACtert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate
SMILESC[C@@H](CCc1cc(-n2cnc3ccc(C(F)(F)S(=O)(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C34H37F5N4O5S2/c1-20(24-7-5-6-8-25(24)33(35,36)37)9-10-21-17-28(49-29(21)30(40)44)43-19-41-26-12-11-22(18-27(26)43)34(38,39)50(46,47)23-13-15-42(16-14-23)31(45)48-32(2,3)4/h5-8,11-12,17-20,23H,9-10,13-16H2,1-4H3,(H2,40,44)/t20-/m0/s1
InChIKeyPFXIXHMULBNNNK-FQEVSTJZSA-N
MW740.82 g/mol
LogP7.80
Rot. Bonds9

About tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate

tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate (PubChem CID 71206927) has the molecular formula C34H37F5N4O5S2 and a molecular weight of 740.82 g/mol. Its IUPAC name is tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate
PubChem CID71206927
Molecular FormulaC34H37F5N4O5S2
Molecular Weight740.82 g/mol
Exact Mass740.21
IUPAC Nametert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate
SMILESC[C@@H](CCc1cc(-n2cnc3ccc(C(F)(F)S(=O)(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C34H37F5N4O5S2/c1-20(24-7-5-6-8-25(24)33(35,36)37)9-10-21-17-28(49-29(21)30(40)44)43-19-41-26-12-11-22(18-27(26)43)34(38,39)50(46,47)23-13-15-42(16-14-23)31(45)48-32(2,3)4/h5-8,11-12,17-20,23H,9-10,13-16H2,1-4H3,(H2,40,44)/t20-/m0/s1
InChIKeyPFXIXHMULBNNNK-FQEVSTJZSA-N
XLogP7.80
TPSA124.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[6-(1-methylpiperidin-4-yl)oxybenzimidazol-1-yl]-3-[2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxamide
CID 71206824
tert-butyl 4-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]piperidine-1-carboxylate
CID 59821065
5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]-3-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 44573303
5-(6-piperidin-4-yloxybenzimidazol-1-yl)-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 56657583
5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 59821244
5-[6-[(4-benzoylpiperazin-1-yl)methyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 68768515
tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate
CID 59821051
5-[6-(morpholin-4-ylmethyl)imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 68766486
5-[6-(aminomethyl)imidazo[4,5-c]pyridin-3-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 68766994
3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 71206814
5-[5-[2-[(2-aminoacetyl)amino]-4-pyridinyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 24953600
tert-butyl 4-[3-(4-methoxy-5-methoxycarbonylthiophen-2-yl)benzimidazol-5-yl]oxypiperidine-1-carboxylate
CID 51354865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate (CID 71206927) is tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate is C[C@@H](CCc1cc(-n2cnc3ccc(C(F)(F)S(=O)(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is PFXIXHMULBNNNK-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H37F5N4O5S2/c1-20(24-7-5-6-8-25(24)33(35,36)37)9-10-21-17-28(49-29(21)30(40)44)43-19-41-26-12-11-22(18-27(26)43)34(38,39)50(46,47)23-13-15-42(16-14-23)31(45)48-32(2,3)4/h5-8,11-12,17-20,23H,9-10,13-16H2,1-4H3,(H2,40,44)/t20-/m0/s1.
What are the key properties of tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate?
tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 740.82 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[5-carbamoyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butyl]thiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 71206927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).