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

C29H31F4IN4O3S — CID 159355463

IUPACN-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane
SMILESC.CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(I)n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H27F4IN4O3S.CH4/c1-3-41(39,40)13-12-36(24(38)15-19-6-11-23(29)22(14-19)28(30,31)32)17(2)27-35-25(20-7-8-20)26(33)37(27)21-9-4-18(16-34)5-10-21;/h4-6,9-11,14,17,20H,3,7-8,12-13,15H2,1-2H3;1H4/t17-;/m1./s1
InChIKeyLHWCONCGSKHPKD-UNTBIKODSA-N
MW718.56 g/mol
LogP6.59
Rot. Bonds10

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

N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane (PubChem CID 159355463) has the molecular formula C29H31F4IN4O3S and a molecular weight of 718.56 g/mol. Its IUPAC name is N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane.

Molecular Properties

Compound NameN-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane
PubChem CID159355463
Molecular FormulaC29H31F4IN4O3S
Molecular Weight718.56 g/mol
Exact Mass718.11
IUPAC NameN-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane
SMILESC.CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(I)n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H27F4IN4O3S.CH4/c1-3-41(39,40)13-12-36(24(38)15-19-6-11-23(29)22(14-19)28(30,31)32)17(2)27-35-25(20-7-8-20)26(33)37(27)21-9-4-18(16-34)5-10-21;/h4-6,9-11,14,17,20H,3,7-8,12-13,15H2,1-2H3;1H4/t17-;/m1./s1
InChIKeyLHWCONCGSKHPKD-UNTBIKODSA-N
XLogP6.59
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.56
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane?
The IUPAC name of N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane (CID 159355463) is N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane.
What is the SMILES notation for N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane?
The canonical SMILES for N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane is C.CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(I)n1-c1ccc(C#N)cc1.
What is the InChIKey of N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane?
The InChIKey is LHWCONCGSKHPKD-UNTBIKODSA-N. The full InChI is InChI=1S/C28H27F4IN4O3S.CH4/c1-3-41(39,40)13-12-36(24(38)15-19-6-11-23(29)22(14-19)28(30,31)32)17(2)27-35-25(20-7-8-20)26(33)37(27)21-9-4-18(16-34)5-10-21;/h4-6,9-11,14,17,20H,3,7-8,12-13,15H2,1-2H3;1H4/t17-;/m1./s1.
What are the key properties of N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane?
N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane has a molecular weight of 718.56 g/mol, XLogP of 6.59, 10 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)-4-cyclopropyl-5-iodoimidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;methane is sourced from PubChem (CID 159355463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).