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

C25H25F3N4O4 — CID 72545308

IUPACethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H25F3N4O4/c1-2-35-20(33)14-16-10-12-32(13-11-16)19-9-8-18(15-29-19)30-23(34)21-22(25(26,27)28)31-24(36-21)17-6-4-3-5-7-17/h3-9,15-16H,2,10-14H2,1H3,(H,30,34)
InChIKeyGDUUHMVSLYUTGP-UHFFFAOYSA-N
MW502.49 g/mol
LogP5.18
Rot. Bonds7

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

ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate (PubChem CID 72545308) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
PubChem CID72545308
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Nameethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H25F3N4O4/c1-2-35-20(33)14-16-10-12-32(13-11-16)19-9-8-18(15-29-19)30-23(34)21-22(25(26,27)28)31-24(36-21)17-6-4-3-5-7-17/h3-9,15-16H,2,10-14H2,1H3,(H,30,34)
InChIKeyGDUUHMVSLYUTGP-UHFFFAOYSA-N
XLogP5.18
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate (CID 72545308) is ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?
The InChIKey is GDUUHMVSLYUTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-2-35-20(33)14-16-10-12-32(13-11-16)19-9-8-18(15-29-19)30-23(34)21-22(25(26,27)28)31-24(36-21)17-6-4-3-5-7-17/h3-9,15-16H,2,10-14H2,1H3,(H,30,34).
What are the key properties of ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?
ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate has a molecular weight of 502.49 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate is sourced from PubChem (CID 72545308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).