N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C31H29F5N4O3S — CID 11628788

IUPACN-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H](c1nc2cc(F)ccc2n1-c1ccc(C#N)cc1)N(CCS(=O)(=O)C(C)(C)C)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C31H29F5N4O3S/c1-19(29-38-26-17-22(32)8-12-27(26)40(29)23-9-5-20(18-37)6-10-23)39(13-14-44(42,43)30(2,3)4)28(41)16-21-7-11-25(33)24(15-21)31(34,35)36/h5-12,15,17,19H,13-14,16H2,1-4H3/t19-/m1/s1
InChIKeyOBHFGHOGKAHNMV-LJQANCHMSA-N
MW632.66 g/mol
LogP6.54
Rot. Bonds8

About N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 11628788) has the molecular formula C31H29F5N4O3S and a molecular weight of 632.66 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID11628788
Molecular FormulaC31H29F5N4O3S
Molecular Weight632.66 g/mol
Exact Mass632.19
IUPAC NameN-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H](c1nc2cc(F)ccc2n1-c1ccc(C#N)cc1)N(CCS(=O)(=O)C(C)(C)C)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C31H29F5N4O3S/c1-19(29-38-26-17-22(32)8-12-27(26)40(29)23-9-5-20(18-37)6-10-23)39(13-14-44(42,43)30(2,3)4)28(41)16-21-7-11-25(33)24(15-21)31(34,35)36/h5-12,15,17,19H,13-14,16H2,1-4H3/t19-/m1/s1
InChIKeyOBHFGHOGKAHNMV-LJQANCHMSA-N
XLogP6.54
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.66
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 11628788) is N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is C[C@H](c1nc2cc(F)ccc2n1-c1ccc(C#N)cc1)N(CCS(=O)(=O)C(C)(C)C)C(=O)Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OBHFGHOGKAHNMV-LJQANCHMSA-N. The full InChI is InChI=1S/C31H29F5N4O3S/c1-19(29-38-26-17-22(32)8-12-27(26)40(29)23-9-5-20(18-37)6-10-23)39(13-14-44(42,43)30(2,3)4)28(41)16-21-7-11-25(33)24(15-21)31(34,35)36/h5-12,15,17,19H,13-14,16H2,1-4H3/t19-/m1/s1.
What are the key properties of N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 632.66 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 11628788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).