N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide

C30H26Cl2F4N4O5S — CID 134176586

IUPACN-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
SMILESCCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(OC)cc5F)n4)CC3)c(Cl)c2)CC(F)(F)F)cc1
InChIInChI=1S/C30H26Cl2F4N4O5S/c1-3-46(42,43)20-7-4-18(5-8-20)40(16-30(34,35)36)15-25(41)37-17-12-22(31)26(23(32)13-17)29(10-11-29)28-38-27(45-39-28)21-9-6-19(44-2)14-24(21)33/h4-9,12-14H,3,10-11,15-16H2,1-2H3,(H,37,41)
InChIKeyLKCFKTVRKHUGFT-UHFFFAOYSA-N
MW701.53 g/mol
LogP7.07
Rot. Bonds11

About N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide

N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide (PubChem CID 134176586) has the molecular formula C30H26Cl2F4N4O5S and a molecular weight of 701.53 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
PubChem CID134176586
Molecular FormulaC30H26Cl2F4N4O5S
Molecular Weight701.53 g/mol
Exact Mass700.09
IUPAC NameN-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
SMILESCCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(OC)cc5F)n4)CC3)c(Cl)c2)CC(F)(F)F)cc1
InChIInChI=1S/C30H26Cl2F4N4O5S/c1-3-46(42,43)20-7-4-18(5-8-20)40(16-30(34,35)36)15-25(41)37-17-12-22(31)26(23(32)13-17)29(10-11-29)28-38-27(45-39-28)21-9-6-19(44-2)14-24(21)33/h4-9,12-14H,3,10-11,15-16H2,1-2H3,(H,37,41)
InChIKeyLKCFKTVRKHUGFT-UHFFFAOYSA-N
XLogP7.07
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.53
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide with MolForge

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Related Compounds

N-[3,5-dichloro-4-[1-[5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
CID 134176362
N-[4-[1-(1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dichlorophenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
CID 134176531
N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetamide
CID 134176462
N-[3,5-dichloro-4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclobutyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide
CID 134176527
N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(oxetan-3-yl)anilino]acetamide
CID 134176418
N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179711
N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide
CID 134176149
N-[3,5-dichloro-4-[1-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2,3-dihydroindol-1-yl)acetamide
CID 134176236
N-[3,5-difluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179719
N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179745
N-[3,5-dichloro-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134180171
N-[3,5-dichloro-4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2-pyridinyl)acetamide
CID 134180139

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide?
The IUPAC name of N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide (CID 134176586) is N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide.
What is the SMILES notation for N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide?
The canonical SMILES for N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide is CCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(OC)cc5F)n4)CC3)c(Cl)c2)CC(F)(F)F)cc1.
What is the InChIKey of N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide?
The InChIKey is LKCFKTVRKHUGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2F4N4O5S/c1-3-46(42,43)20-7-4-18(5-8-20)40(16-30(34,35)36)15-25(41)37-17-12-22(31)26(23(32)13-17)29(10-11-29)28-38-27(45-39-28)21-9-6-19(44-2)14-24(21)33/h4-9,12-14H,3,10-11,15-16H2,1-2H3,(H,37,41).
What are the key properties of N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide?
N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide has a molecular weight of 701.53 g/mol, XLogP of 7.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetamide is sourced from PubChem (CID 134176586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).