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

C29H23Cl3F4N4O4S — CID 134176362

IUPACN-[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
SMILESCCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5Cl)n4)CC3)c(Cl)c2)CC(F)(F)F)cc1
InChIInChI=1S/C29H23Cl3F4N4O4S/c1-2-45(42,43)19-6-4-18(5-7-19)40(15-29(34,35)36)14-24(41)37-17-12-22(31)25(23(32)13-17)28(9-10-28)27-38-26(44-39-27)20-8-3-16(33)11-21(20)30/h3-8,11-13H,2,9-10,14-15H2,1H3,(H,37,41)
InChIKeyDZIBFQXJJUHIST-UHFFFAOYSA-N
MW705.95 g/mol
LogP7.72
Rot. Bonds10

About 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

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 (PubChem CID 134176362) has the molecular formula C29H23Cl3F4N4O4S and a molecular weight of 705.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID134176362
Molecular FormulaC29H23Cl3F4N4O4S
Molecular Weight705.95 g/mol
Exact Mass704.04
IUPAC NameN-[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
SMILESCCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5Cl)n4)CC3)c(Cl)c2)CC(F)(F)F)cc1
InChIInChI=1S/C29H23Cl3F4N4O4S/c1-2-45(42,43)19-6-4-18(5-7-19)40(15-29(34,35)36)14-24(41)37-17-12-22(31)25(23(32)13-17)28(9-10-28)27-38-26(44-39-27)20-8-3-16(33)11-21(20)30/h3-8,11-13H,2,9-10,14-15H2,1H3,(H,37,41)
InChIKeyDZIBFQXJJUHIST-UHFFFAOYSA-N
XLogP7.72
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.95
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea
CID 135364002
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-[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-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179711
N-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179908
N-[3,5-dichloro-4-[1-[5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]formamide
CID 134180225
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-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfonyl-2,3-dihydroindol-1-yl)acetamide
CID 134176236

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)c1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5Cl)n4)CC3)c(Cl)c2)CC(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is DZIBFQXJJUHIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3F4N4O4S/c1-2-45(42,43)19-6-4-18(5-7-19)40(15-29(34,35)36)14-24(41)37-17-12-22(31)25(23(32)13-17)28(9-10-28)27-38-26(44-39-27)20-8-3-16(33)11-21(20)30/h3-8,11-13H,2,9-10,14-15H2,1H3,(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 705.95 g/mol, XLogP of 7.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134176362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).