[4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C25H22F3N3O3S — CID 127046387

IUPAC[4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIInChI=1S/C25H22F3N3O3S/c26-25(27,28)18-6-8-19(9-7-18)33-24(32)31-12-10-17(11-13-31)23-29-21(15-35-23)20-14-22(34-30-20)16-4-2-1-3-5-16/h1-9,15,17,22H,10-14H2
InChIKeyNGDWRADRMLWRND-UHFFFAOYSA-N
MW501.53 g/mol
LogP6.41
Rot. Bonds4

About [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

[4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 127046387) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID127046387
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC Name[4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIInChI=1S/C25H22F3N3O3S/c26-25(27,28)18-6-8-19(9-7-18)33-24(32)31-12-10-17(11-13-31)23-29-21(15-35-23)20-14-22(34-30-20)16-4-2-1-3-5-16/h1-9,15,17,22H,10-14H2
InChIKeyNGDWRADRMLWRND-UHFFFAOYSA-N
XLogP6.41
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 127046387) is [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is O=C(Oc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is NGDWRADRMLWRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c26-25(27,28)18-6-8-19(9-7-18)33-24(32)31-12-10-17(11-13-31)23-29-21(15-35-23)20-14-22(34-30-20)16-4-2-1-3-5-16/h1-9,15,17,22H,10-14H2.
What are the key properties of [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
[4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 501.53 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 127046387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).