1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one

C30H29FN4O3 — CID 58096093

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)c3nc(C(C)C)no3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C30H29FN4O3/c1-17(2)29-33-30(38-35-29)19(4)12-27(36)22-14-20(23-9-8-18(3)11-24(23)31)13-21(15-22)26-16-28(37-34-26)25-7-5-6-10-32-25/h5-11,13-15,17,19,28H,12,16H2,1-4H3
InChIKeyZNDHBMGVFPEULT-UHFFFAOYSA-N
MW512.59 g/mol
LogP6.94
Rot. Bonds8

About 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 58096093) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID58096093
Molecular FormulaC30H29FN4O3
Molecular Weight512.59 g/mol
Exact Mass512.22
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)c3nc(C(C)C)no3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C30H29FN4O3/c1-17(2)29-33-30(38-35-29)19(4)12-27(36)22-14-20(23-9-8-18(3)11-24(23)31)13-21(15-22)26-16-28(37-34-26)25-7-5-6-10-32-25/h5-11,13-15,17,19,28H,12,16H2,1-4H3
InChIKeyZNDHBMGVFPEULT-UHFFFAOYSA-N
XLogP6.94
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-Naphthalen-1-yl-3-pyridin-2-yl-1,2,4-oxadiazole
CID 757874
2-[5-(4-Methylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 763882
3-(4-(5-(5-(1,1-Difluoro-2-methylpropyl)pyridin-2-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11611053
2-(5-Biphenyl-4-yl-[1,2,4]oxadiazol-3-yl)-pyridine
CID 838877
4-[5-(4-Tert-butylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 867088
5-Naphthalen-2-yl-3-pyridin-2-yl-1,2,4-oxadiazole
CID 926663
5-(3,4-Dimethylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 888298
5-(2,4-Dimethylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 925365
5-Naphthalen-2-yl-3-pyridin-3-yl-1,2,4-oxadiazole
CID 6462835
5-(4-Butylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 2055443
3-(Pyridin-2-yl)-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 3156022
3-(4-(5-(5-Isobutylpyridin-2-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11624780

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 58096093) is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)c3nc(C(C)C)no3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is ZNDHBMGVFPEULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-17(2)29-33-30(38-35-29)19(4)12-27(36)22-14-20(23-9-8-18(3)11-24(23)31)13-21(15-22)26-16-28(37-34-26)25-7-5-6-10-32-25/h5-11,13-15,17,19,28H,12,16H2,1-4H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 512.59 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 58096093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).