methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate

C22H20F3N5O4 — CID 52936838

IUPACmethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H20F3N5O4/c1-33-21(32)30-11-9-29(10-12-30)16-8-7-15(13-26-16)27-19(31)17-18(22(23,24)25)34-20(28-17)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,27,31)
InChIKeyYPNQNECOMVEDKT-UHFFFAOYSA-N
MW475.43 g/mol
LogP3.90
Rot. Bonds4

About methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate

methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 52936838) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID52936838
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Namemethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H20F3N5O4/c1-33-21(32)30-11-9-29(10-12-30)16-8-7-15(13-26-16)27-19(31)17-18(22(23,24)25)34-20(28-17)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,27,31)
InChIKeyYPNQNECOMVEDKT-UHFFFAOYSA-N
XLogP3.90
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 52936838) is methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)CC1.
What is the InChIKey of methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is YPNQNECOMVEDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-33-21(32)30-11-9-29(10-12-30)16-8-7-15(13-26-16)27-19(31)17-18(22(23,24)25)34-20(28-17)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,27,31).
What are the key properties of methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 475.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 52936838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).