fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate

C18H26F4N4O4 — CID 145463308

IUPACfluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCN(CCN1CCC(n2nc(C(F)(F)F)cc2C(=O)OF)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26F4N4O4/c1-17(2,3)29-16(28)24(4)9-10-25-7-5-12(6-8-25)26-13(15(27)30-22)11-14(23-26)18(19,20)21/h11-12H,5-10H2,1-4H3
InChIKeyZLRMLVADXTVGNO-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.45
Rot. Bonds5

About fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate

fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 145463308) has the molecular formula C18H26F4N4O4 and a molecular weight of 438.42 g/mol. Its IUPAC name is fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namefluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID145463308
Molecular FormulaC18H26F4N4O4
Molecular Weight438.42 g/mol
Exact Mass438.19
IUPAC Namefluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCN(CCN1CCC(n2nc(C(F)(F)F)cc2C(=O)OF)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26F4N4O4/c1-17(2,3)29-16(28)24(4)9-10-25-7-5-12(6-8-25)26-13(15(27)30-22)11-14(23-26)18(19,20)21/h11-12H,5-10H2,1-4H3
InChIKeyZLRMLVADXTVGNO-UHFFFAOYSA-N
XLogP3.45
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 145463308) is fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate is CN(CCN1CCC(n2nc(C(F)(F)F)cc2C(=O)OF)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is ZLRMLVADXTVGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4N4O4/c1-17(2,3)29-16(28)24(4)9-10-25-7-5-12(6-8-25)26-13(15(27)30-22)11-14(23-26)18(19,20)21/h11-12H,5-10H2,1-4H3.
What are the key properties of fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 438.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 145463308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).