3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one

C23H32FN3O2 — CID 110154859

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CC[C@@H](Nc2cccc(F)c2)[C@@H](CC(C)C)C1
InChIInChI=1S/C23H32FN3O2/c1-15(2)12-18-14-27(23(28)9-8-21-16(3)26-29-17(21)4)11-10-22(18)25-20-7-5-6-19(24)13-20/h5-7,13,15,18,22,25H,8-12,14H2,1-4H3/t18-,22+/m0/s1
InChIKeySXUPPPRIKALRSW-PGRDOPGGSA-N
MW401.53 g/mol
LogP4.74
Rot. Bonds7

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one (PubChem CID 110154859) has the molecular formula C23H32FN3O2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one
PubChem CID110154859
Molecular FormulaC23H32FN3O2
Molecular Weight401.53 g/mol
Exact Mass401.25
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CC[C@@H](Nc2cccc(F)c2)[C@@H](CC(C)C)C1
InChIInChI=1S/C23H32FN3O2/c1-15(2)12-18-14-27(23(28)9-8-21-16(3)26-29-17(21)4)11-10-22(18)25-20-7-5-6-19(24)13-20/h5-7,13,15,18,22,25H,8-12,14H2,1-4H3/t18-,22+/m0/s1
InChIKeySXUPPPRIKALRSW-PGRDOPGGSA-N
XLogP4.74
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8574219
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3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
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3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 127246669
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 121197474
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
CID 45188207
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 138998017
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylmorpholin-4-yl)propan-1-one
CID 71707666
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 72878121
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one (CID 110154859) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1CC[C@@H](Nc2cccc(F)c2)[C@@H](CC(C)C)C1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one?
The InChIKey is SXUPPPRIKALRSW-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H32FN3O2/c1-15(2)12-18-14-27(23(28)9-8-21-16(3)26-29-17(21)4)11-10-22(18)25-20-7-5-6-19(24)13-20/h5-7,13,15,18,22,25H,8-12,14H2,1-4H3/t18-,22+/m0/s1.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one has a molecular weight of 401.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110154859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).