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

C29H28F6N4O3S — CID 25032696

IUPACN-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-(difluoromethyl)imidazol-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)c1nc(C2CC2)c(C(F)F)n1-c1ccc(C#N)cc1
InChIInChI=1S/C29H28F6N4O3S/c1-3-43(41,42)13-12-38(24(40)15-19-6-11-23(30)22(14-19)29(33,34)35)17(2)28-37-25(20-7-8-20)26(27(31)32)39(28)21-9-4-18(16-36)5-10-21/h4-6,9-11,14,17,20,27H,3,7-8,12-13,15H2,1-2H3/t17-/m1/s1
InChIKeyGZHSMWZVVOFMBP-QGZVFWFLSA-N
MW626.62 g/mol
LogP6.28
Rot. Bonds11

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

N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-(difluoromethyl)imidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 25032696) has the molecular formula C29H28F6N4O3S and a molecular weight of 626.62 g/mol. Its IUPAC name is N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-(difluoromethyl)imidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-(difluoromethyl)imidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID25032696
Molecular FormulaC29H28F6N4O3S
Molecular Weight626.62 g/mol
Exact Mass626.18
IUPAC NameN-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-(difluoromethyl)imidazol-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)c1nc(C2CC2)c(C(F)F)n1-c1ccc(C#N)cc1
InChIInChI=1S/C29H28F6N4O3S/c1-3-43(41,42)13-12-38(24(40)15-19-6-11-23(30)22(14-19)29(33,34)35)17(2)28-37-25(20-7-8-20)26(27(31)32)39(28)21-9-4-18(16-36)5-10-21/h4-6,9-11,14,17,20,27H,3,7-8,12-13,15H2,1-2H3/t17-/m1/s1
InChIKeyGZHSMWZVVOFMBP-QGZVFWFLSA-N
XLogP6.28
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-(difluoromethyl)imidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-(difluoromethyl)imidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 25032696) is N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-(difluoromethyl)imidazol-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)-4-cyclopropyl-5-(difluoromethyl)imidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-(difluoromethyl)imidazol-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)c1nc(C2CC2)c(C(F)F)n1-c1ccc(C#N)cc1.
What is the InChIKey of N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-(difluoromethyl)imidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GZHSMWZVVOFMBP-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H28F6N4O3S/c1-3-43(41,42)13-12-38(24(40)15-19-6-11-23(30)22(14-19)29(33,34)35)17(2)28-37-25(20-7-8-20)26(27(31)32)39(28)21-9-4-18(16-36)5-10-21/h4-6,9-11,14,17,20,27H,3,7-8,12-13,15H2,1-2H3/t17-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-(difluoromethyl)imidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropyl-5-(difluoromethyl)imidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 626.62 g/mol, XLogP of 6.28, 11 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-(difluoromethyl)imidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25032696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).