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

C29H25F5N4O3S — CID 58961663

IUPACN-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2cc(F)ccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C29H25F5N4O3S/c1-3-42(40,41)13-12-37(27(39)15-20-6-10-24(31)23(14-20)29(32,33)34)18(2)28-36-25-16-21(30)7-11-26(25)38(28)22-8-4-19(17-35)5-9-22/h4-11,14,16,18H,3,12-13,15H2,1-2H3/t18-/m1/s1
InChIKeyCKRSCPCKVWRTRI-GOSISDBHSA-N
MW604.60 g/mol
LogP5.76
Rot. Bonds9

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

N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 58961663) has the molecular formula C29H25F5N4O3S and a molecular weight of 604.60 g/mol. Its IUPAC name is N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID58961663
Molecular FormulaC29H25F5N4O3S
Molecular Weight604.60 g/mol
Exact Mass604.16
IUPAC NameN-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2cc(F)ccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C29H25F5N4O3S/c1-3-42(40,41)13-12-37(27(39)15-20-6-10-24(31)23(14-20)29(32,33)34)18(2)28-36-25-16-21(30)7-11-26(25)38(28)22-8-4-19(17-35)5-9-22/h4-11,14,16,18H,3,12-13,15H2,1-2H3/t18-/m1/s1
InChIKeyCKRSCPCKVWRTRI-GOSISDBHSA-N
XLogP5.76
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 44455604
CID 44455604
CID 45379650
CID 45379650
CID 45486526
CID 45486526
CID 45486531
CID 45486531
CID 25032696
CID 25032696
CID 44447095
CID 44447095
CID 44447096
CID 44447096
CID 44447097
CID 44447097
CID 44455464
CID 44455464
CID 44455488
CID 44455488
CID 44455489
CID 44455489
CID 44455517
CID 44455517

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 58961663) is N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2cc(F)ccc2n1-c1ccc(C#N)cc1.
What is the InChIKey of N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CKRSCPCKVWRTRI-GOSISDBHSA-N. The full InChI is InChI=1S/C29H25F5N4O3S/c1-3-42(40,41)13-12-37(27(39)15-20-6-10-24(31)23(14-20)29(32,33)34)18(2)28-36-25-16-21(30)7-11-26(25)38(28)22-8-4-19(17-35)5-9-22/h4-11,14,16,18H,3,12-13,15H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 604.60 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(4-cyanophenyl)-5-fluorobenzimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 58961663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).