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

C24H30F3N5O4 — CID 57485441

IUPACethyl 2-[1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H30F3N5O4/c1-2-35-19(33)14-16-8-12-31(13-9-16)18-7-6-17(15-28-18)29-22(34)20-21(24(25,26)27)30-23(36-20)32-10-4-3-5-11-32/h6-7,15-16H,2-5,8-14H2,1H3,(H,29,34)
InChIKeyILLYGDXESMLUDE-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.50
Rot. Bonds7

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

ethyl 2-[1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate (PubChem CID 57485441) has the molecular formula C24H30F3N5O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is ethyl 2-[1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
PubChem CID57485441
Molecular FormulaC24H30F3N5O4
Molecular Weight509.53 g/mol
Exact Mass509.22
IUPAC Nameethyl 2-[1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H30F3N5O4/c1-2-35-19(33)14-16-8-12-31(13-9-16)18-7-6-17(15-28-18)29-22(34)20-21(24(25,26)27)30-23(36-20)32-10-4-3-5-11-32/h6-7,15-16H,2-5,8-14H2,1H3,(H,29,34)
InChIKeyILLYGDXESMLUDE-UHFFFAOYSA-N
XLogP4.50
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
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 2-[1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate (CID 57485441) is ethyl 2-[1-[5-[[2-piperidin-1-yl-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 2-[1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?
The InChIKey is ILLYGDXESMLUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O4/c1-2-35-19(33)14-16-8-12-31(13-9-16)18-7-6-17(15-28-18)29-22(34)20-21(24(25,26)27)30-23(36-20)32-10-4-3-5-11-32/h6-7,15-16H,2-5,8-14H2,1H3,(H,29,34).
What are the key properties of ethyl 2-[1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?
ethyl 2-[1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate has a molecular weight of 509.53 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[5-[[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate is sourced from PubChem (CID 57485441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).