ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate

C22H27F3N6O4 — CID 67293543

IUPACethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H27F3N6O4/c1-2-34-21(33)31-12-10-29(11-13-31)16-7-6-15(14-26-16)27-19(32)17-18(22(23,24)25)28-20(35-17)30-8-4-3-5-9-30/h6-7,14H,2-5,8-13H2,1H3,(H,27,32)
InChIKeyZFBAWZGHTZFLLX-UHFFFAOYSA-N
MW496.49 g/mol
LogP3.61
Rot. Bonds5

About ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate

ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67293543) has the molecular formula C22H27F3N6O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67293543
Molecular FormulaC22H27F3N6O4
Molecular Weight496.49 g/mol
Exact Mass496.20
IUPAC Nameethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H27F3N6O4/c1-2-34-21(33)31-12-10-29(11-13-31)16-7-6-15(14-26-16)27-19(32)17-18(22(23,24)25)28-20(35-17)30-8-4-3-5-9-30/h6-7,14H,2-5,8-13H2,1H3,(H,27,32)
InChIKeyZFBAWZGHTZFLLX-UHFFFAOYSA-N
XLogP3.61
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 67293543) is ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZFBAWZGHTZFLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O4/c1-2-34-21(33)31-12-10-29(11-13-31)16-7-6-15(14-26-16)27-19(32)17-18(22(23,24)25)28-20(35-17)30-8-4-3-5-9-30/h6-7,14H,2-5,8-13H2,1H3,(H,27,32).
What are the key properties of ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 496.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67293543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).