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

C24H30F3N5O4 — CID 67293558

IUPACethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4C)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H30F3N5O4/c1-3-35-22(34)16-9-12-31(13-10-16)18-8-7-17(14-28-18)29-21(33)19-20(24(25,26)27)30-23(36-19)32-11-5-4-6-15(32)2/h7-8,14-16H,3-6,9-13H2,1-2H3,(H,29,33)
InChIKeyDAHJFSROZWGPQX-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.50
Rot. Bonds6

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

ethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 67293558) has the molecular formula C24H30F3N5O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is ethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID67293558
Molecular FormulaC24H30F3N5O4
Molecular Weight509.53 g/mol
Exact Mass509.22
IUPAC Nameethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4C)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H30F3N5O4/c1-3-35-22(34)16-9-12-31(13-10-16)18-8-7-17(14-28-18)29-21(33)19-20(24(25,26)27)30-23(36-19)32-11-5-4-6-15(32)2/h7-8,14-16H,3-6,9-13H2,1-2H3,(H,29,33)
InChIKeyDAHJFSROZWGPQX-UHFFFAOYSA-N
XLogP4.50
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate (CID 67293558) is ethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4C)nc3C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is DAHJFSROZWGPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O4/c1-3-35-22(34)16-9-12-31(13-10-16)18-8-7-17(14-28-18)29-21(33)19-20(24(25,26)27)30-23(36-19)32-11-5-4-6-15(32)2/h7-8,14-16H,3-6,9-13H2,1-2H3,(H,29,33).
What are the key properties of ethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[2-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 67293558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).