methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate

C24H34F2N6O4 — CID 162730285

IUPACmethyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
SMILESCCCN(C)C(=O)OCc1c(-c2ccc(CN3CC(C(=O)OC)CC(F)(F)C3)c(CC)n2)nnn1C
InChIInChI=1S/C24H34F2N6O4/c1-6-10-30(3)23(34)36-14-20-21(28-29-31(20)4)19-9-8-16(18(7-2)27-19)12-32-13-17(22(33)35-5)11-24(25,26)15-32/h8-9,17H,6-7,10-15H2,1-5H3
InChIKeyHXMOBIOCTMOXPM-UHFFFAOYSA-N
MW508.57 g/mol
LogP3.05
Rot. Bonds9

About methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate

methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (PubChem CID 162730285) has the molecular formula C24H34F2N6O4 and a molecular weight of 508.57 g/mol. Its IUPAC name is methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
PubChem CID162730285
Molecular FormulaC24H34F2N6O4
Molecular Weight508.57 g/mol
Exact Mass508.26
IUPAC Namemethyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
SMILESCCCN(C)C(=O)OCc1c(-c2ccc(CN3CC(C(=O)OC)CC(F)(F)C3)c(CC)n2)nnn1C
InChIInChI=1S/C24H34F2N6O4/c1-6-10-30(3)23(34)36-14-20-21(28-29-31(20)4)19-9-8-16(18(7-2)27-19)12-32-13-17(22(33)35-5)11-24(25,26)15-32/h8-9,17H,6-7,10-15H2,1-5H3
InChIKeyHXMOBIOCTMOXPM-UHFFFAOYSA-N
XLogP3.05
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The IUPAC name of methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (CID 162730285) is methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The canonical SMILES for methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is CCCN(C)C(=O)OCc1c(-c2ccc(CN3CC(C(=O)OC)CC(F)(F)C3)c(CC)n2)nnn1C.
What is the InChIKey of methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The InChIKey is HXMOBIOCTMOXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N6O4/c1-6-10-30(3)23(34)36-14-20-21(28-29-31(20)4)19-9-8-16(18(7-2)27-19)12-32-13-17(22(33)35-5)11-24(25,26)15-32/h8-9,17H,6-7,10-15H2,1-5H3.
What are the key properties of methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is sourced from PubChem (CID 162730285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).