2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C20H18F3N5O2 — CID 44528432

IUPAC2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCNCC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)17-16(30-19(27-17)13-4-2-1-3-5-13)18(29)26-14-6-7-15(25-12-14)28-10-8-24-9-11-28/h1-7,12,24H,8-11H2,(H,26,29)
InChIKeyXRTDMSPFGHDSKU-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.42
Rot. Bonds4

About 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 44528432) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID44528432
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCNCC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)17-16(30-19(27-17)13-4-2-1-3-5-13)18(29)26-14-6-7-15(25-12-14)28-10-8-24-9-11-28/h1-7,12,24H,8-11H2,(H,26,29)
InChIKeyXRTDMSPFGHDSKU-UHFFFAOYSA-N
XLogP3.42
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 44528432) is 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCNCC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is XRTDMSPFGHDSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c21-20(22,23)17-16(30-19(27-17)13-4-2-1-3-5-13)18(29)26-14-6-7-15(25-12-14)28-10-8-24-9-11-28/h1-7,12,24H,8-11H2,(H,26,29).
What are the key properties of 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(6-piperazin-1-yl-3-pyridinyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 44528432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).