2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone

C21H16ClF3N2O2 — CID 159412298

IUPAC2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
SMILESO=C(CC1(Cc2ccc(Cl)cc2)CC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H16ClF3N2O2/c22-16-7-1-13(2-8-16)11-20(9-10-20)12-17(28)14-3-5-15(6-4-14)18-26-19(29-27-18)21(23,24)25/h1-8H,9-12H2
InChIKeyLOSLVPAZPKGMFS-UHFFFAOYSA-N
MW420.82 g/mol
LogP6.00
Rot. Bonds6

About 2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone

2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone (PubChem CID 159412298) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
PubChem CID159412298
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC Name2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
SMILESO=C(CC1(Cc2ccc(Cl)cc2)CC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H16ClF3N2O2/c22-16-7-1-13(2-8-16)11-20(9-10-20)12-17(28)14-3-5-15(6-4-14)18-26-19(29-27-18)21(23,24)25/h1-8H,9-12H2
InChIKeyLOSLVPAZPKGMFS-UHFFFAOYSA-N
XLogP6.00
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone with MolForge

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Related Compounds

1-(4-chlorophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366486
4-chloro-N-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
CID 155193001
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
2-(2,6-dichlorophenyl)sulfanyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155193360
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
1-fluoro-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxamide
CID 134366998
(4-chlorophenyl)-methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
CID 155269165
1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768530
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 160570810
1-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-2-one
CID 155193010
N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propanamide
CID 155192602

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone (CID 159412298) is 2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone is O=C(CC1(Cc2ccc(Cl)cc2)CC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The InChIKey is LOSLVPAZPKGMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c22-16-7-1-13(2-8-16)11-20(9-10-20)12-17(28)14-3-5-15(6-4-14)18-26-19(29-27-18)21(23,24)25/h1-8H,9-12H2.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone has a molecular weight of 420.82 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]cyclopropyl]-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 159412298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).