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

C22H26F3N5O4 — CID 67293707

IUPACethyl 1-[5-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H26F3N5O4/c1-2-33-20(32)14-7-11-29(12-8-14)16-6-5-15(13-26-16)27-19(31)17-18(22(23,24)25)28-21(34-17)30-9-3-4-10-30/h5-6,13-14H,2-4,7-12H2,1H3,(H,27,31)
InChIKeyUQPVBBPTSJJLOR-UHFFFAOYSA-N
MW481.48 g/mol
LogP3.72
Rot. Bonds6

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

ethyl 1-[5-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 67293707) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is ethyl 1-[5-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID67293707
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Nameethyl 1-[5-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H26F3N5O4/c1-2-33-20(32)14-7-11-29(12-8-14)16-6-5-15(13-26-16)27-19(31)17-18(22(23,24)25)28-21(34-17)30-9-3-4-10-30/h5-6,13-14H,2-4,7-12H2,1H3,(H,27,31)
InChIKeyUQPVBBPTSJJLOR-UHFFFAOYSA-N
XLogP3.72
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.72
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-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate (CID 67293707) is ethyl 1-[5-[[2-pyrrolidin-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-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCCC4)nc3C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is UQPVBBPTSJJLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-2-33-20(32)14-7-11-29(12-8-14)16-6-5-15(13-26-16)27-19(31)17-18(22(23,24)25)28-21(34-17)30-9-3-4-10-30/h5-6,13-14H,2-4,7-12H2,1H3,(H,27,31).
What are the key properties of ethyl 1-[5-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[5-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 481.48 g/mol, XLogP of 3.72, 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-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 67293707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).