1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one

C27H21Cl3FN3O4S — CID 161394423

IUPAC1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2cc(Cl)c(C3(c4noc(-c5ccc(F)c(Cl)c5)n4)CC3)c(Cl)c2)cn1
InChIInChI=1S/C27H21Cl3FN3O4S/c1-2-39(36,37)23-6-3-15(14-32-23)9-18(35)10-16-11-20(29)24(21(30)12-16)27(7-8-27)26-33-25(38-34-26)17-4-5-22(31)19(28)13-17/h3-6,11-14H,2,7-10H2,1H3
InChIKeyVTKGUOJTBLLHNI-UHFFFAOYSA-N
MW608.91 g/mol
LogP6.46
Rot. Bonds9

About 1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one

1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one (PubChem CID 161394423) has the molecular formula C27H21Cl3FN3O4S and a molecular weight of 608.91 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one.

Molecular Properties

Compound Name1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one
PubChem CID161394423
Molecular FormulaC27H21Cl3FN3O4S
Molecular Weight608.91 g/mol
Exact Mass607.03
IUPAC Name1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2cc(Cl)c(C3(c4noc(-c5ccc(F)c(Cl)c5)n4)CC3)c(Cl)c2)cn1
InChIInChI=1S/C27H21Cl3FN3O4S/c1-2-39(36,37)23-6-3-15(14-32-23)9-18(35)10-16-11-20(29)24(21(30)12-16)27(7-8-27)26-33-25(38-34-26)17-4-5-22(31)19(28)13-17/h3-6,11-14H,2,7-10H2,1H3
InChIKeyVTKGUOJTBLLHNI-UHFFFAOYSA-N
XLogP6.46
TPSA103.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.91
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one
CID 161176485
1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one
CID 159530082
1-[3,5-dichloro-4-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
CID 158371881
1-(4-ethylsulfonylphenyl)-3-[4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylphenyl]propan-2-one
CID 157097736
N-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179908
benzyl N-[[4-[3-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-oxopropyl]phenyl]-ethyl-oxo-λ6-sulfanylidene]carbamate
CID 160700223
N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179711
1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea
CID 135364002
N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 146433984
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-(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-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179745

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one?
The IUPAC name of 1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one (CID 161394423) is 1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one.
What is the SMILES notation for 1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one?
The canonical SMILES for 1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one is CCS(=O)(=O)c1ccc(CC(=O)Cc2cc(Cl)c(C3(c4noc(-c5ccc(F)c(Cl)c5)n4)CC3)c(Cl)c2)cn1.
What is the InChIKey of 1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one?
The InChIKey is VTKGUOJTBLLHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3FN3O4S/c1-2-39(36,37)23-6-3-15(14-32-23)9-18(35)10-16-11-20(29)24(21(30)12-16)27(7-8-27)26-33-25(38-34-26)17-4-5-22(31)19(28)13-17/h3-6,11-14H,2,7-10H2,1H3.
What are the key properties of 1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one?
1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one has a molecular weight of 608.91 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one is sourced from PubChem (CID 161394423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).