3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one

C29H30Cl2F2N4O4 — CID 159522457

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1CC1CC1.O=c1onc(Cc2c(F)cccc2Cl)n1CC1CCCCC1
InChIInChI=1S/C16H18ClFN2O2.C13H12ClFN2O2/c17-13-7-4-8-14(18)12(13)9-15-19-22-16(21)20(15)10-11-5-2-1-3-6-11;14-10-2-1-3-11(15)9(10)6-12-16-19-13(18)17(12)7-8-4-5-8/h4,7-8,11H,1-3,5-6,9-10H2;1-3,8H,4-7H2
InChIKeyMBYZXYLYMAJRSW-UHFFFAOYSA-N
MW607.49 g/mol
LogP6.43
Rot. Bonds8

About 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one

3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one (PubChem CID 159522457) has the molecular formula C29H30Cl2F2N4O4 and a molecular weight of 607.49 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one
PubChem CID159522457
Molecular FormulaC29H30Cl2F2N4O4
Molecular Weight607.49 g/mol
Exact Mass606.16
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1CC1CC1.O=c1onc(Cc2c(F)cccc2Cl)n1CC1CCCCC1
InChIInChI=1S/C16H18ClFN2O2.C13H12ClFN2O2/c17-13-7-4-8-14(18)12(13)9-15-19-22-16(21)20(15)10-11-5-2-1-3-6-11;14-10-2-1-3-11(15)9(10)6-12-16-19-13(18)17(12)7-8-4-5-8/h4,7-8,11H,1-3,5-6,9-10H2;1-3,8H,4-7H2
InChIKeyMBYZXYLYMAJRSW-UHFFFAOYSA-N
XLogP6.43
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.49
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one
CID 135368878
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
CID 142465600
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135368934
3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one
CID 135371362
3-[(2-chloro-6-fluorophenyl)methyl]-4-(methoxymethyl)-1,2,4-oxadiazol-5-one
CID 135369026
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135369021
3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
CID 135368950
5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one
CID 171482317
5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 175547921
1-chloro-2-(2-chloro-3-cyclohexylpropyl)-3-fluorobenzene
CID 63517970
N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 43215545
N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(cyclopentylmethyl)cyclopropanamine
CID 42695024

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one (CID 159522457) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one is O=c1onc(Cc2c(F)cccc2Cl)n1CC1CC1.O=c1onc(Cc2c(F)cccc2Cl)n1CC1CCCCC1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one?
The InChIKey is MBYZXYLYMAJRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O2.C13H12ClFN2O2/c17-13-7-4-8-14(18)12(13)9-15-19-22-16(21)20(15)10-11-5-2-1-3-6-11;14-10-2-1-3-11(15)9(10)6-12-16-19-13(18)17(12)7-8-4-5-8/h4,7-8,11H,1-3,5-6,9-10H2;1-3,8H,4-7H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one has a molecular weight of 607.49 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one;3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 159522457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).