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

C23H29F3N6O4 — CID 67293617

IUPACethyl 4-[5-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCC(C)CC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H29F3N6O4/c1-3-35-22(34)32-12-10-30(11-13-32)17-5-4-16(14-27-17)28-20(33)18-19(23(24,25)26)29-21(36-18)31-8-6-15(2)7-9-31/h4-5,14-15H,3,6-13H2,1-2H3,(H,28,33)
InChIKeyWHRGYIPAFPBVLT-UHFFFAOYSA-N
MW510.52 g/mol
LogP3.86
Rot. Bonds5

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

ethyl 4-[5-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67293617) has the molecular formula C23H29F3N6O4 and a molecular weight of 510.52 g/mol. Its IUPAC name is ethyl 4-[5-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67293617
Molecular FormulaC23H29F3N6O4
Molecular Weight510.52 g/mol
Exact Mass510.22
IUPAC Nameethyl 4-[5-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCC(C)CC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H29F3N6O4/c1-3-35-22(34)32-12-10-30(11-13-32)17-5-4-16(14-27-17)28-20(33)18-19(23(24,25)26)29-21(36-18)31-8-6-15(2)7-9-31/h4-5,14-15H,3,6-13H2,1-2H3,(H,28,33)
InChIKeyWHRGYIPAFPBVLT-UHFFFAOYSA-N
XLogP3.86
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 67293617) is ethyl 4-[5-[[2-(4-methylpiperidin-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-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCC(C)CC4)nc3C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 4-[5-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is WHRGYIPAFPBVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O4/c1-3-35-22(34)32-12-10-30(11-13-32)17-5-4-16(14-27-17)28-20(33)18-19(23(24,25)26)29-21(36-18)31-8-6-15(2)7-9-31/h4-5,14-15H,3,6-13H2,1-2H3,(H,28,33).
What are the key properties of ethyl 4-[5-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
ethyl 4-[5-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 510.52 g/mol, XLogP of 3.86, 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-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67293617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).