(3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone

C22H19F2N3O3 — CID 46413276

IUPAC(3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H19F2N3O3/c1-14-19(20(25-30-14)15-5-3-2-4-6-15)22(29)27-11-9-26(10-12-27)21(28)16-7-8-17(23)18(24)13-16/h2-8,13H,9-12H2,1H3
InChIKeyURHXQEIGSKTSHL-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.53
Rot. Bonds3

About (3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone

(3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone (PubChem CID 46413276) has the molecular formula C22H19F2N3O3 and a molecular weight of 411.41 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
PubChem CID46413276
Molecular FormulaC22H19F2N3O3
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name(3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H19F2N3O3/c1-14-19(20(25-30-14)15-5-3-2-4-6-15)22(29)27-11-9-26(10-12-27)21(28)16-7-8-17(23)18(24)13-16/h2-8,13H,9-12H2,1H3
InChIKeyURHXQEIGSKTSHL-UHFFFAOYSA-N
XLogP3.53
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-3-phenyl-1,2-oxazol-4-yl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 5129232
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 4807276
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 26204353
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 9467999
[4-(2-chloropent-2-en-3-yl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 123942649
[3-(2-fluorophenyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 70741594
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 9163498
N,N-dimethyl-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide
CID 78779333
[4-(1-hydroxycyclopropyl)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 138806639
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 700898
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-pyrrol-1-ylmethanone
CID 2803917
(3,4-difluorophenyl)-[4-(5-methyl-1,2-oxazol-3-yl)piperazin-1-yl]methanone
CID 110645884

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone (CID 46413276) is (3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone is Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone?
The InChIKey is URHXQEIGSKTSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3/c1-14-19(20(25-30-14)15-5-3-2-4-6-15)22(29)27-11-9-26(10-12-27)21(28)16-7-8-17(23)18(24)13-16/h2-8,13H,9-12H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone?
(3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone has a molecular weight of 411.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46413276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).