methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate

C19H25F2N5O3 — CID 163500384

IUPACmethyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
SMILESCCc1nc(-c2nnn(C)c2CO)ccc1CN1CC(C(=O)OC)CC(F)(F)C1
InChIInChI=1S/C19H25F2N5O3/c1-4-14-12(5-6-15(22-14)17-16(10-27)25(2)24-23-17)8-26-9-13(18(28)29-3)7-19(20,21)11-26/h5-6,13,27H,4,7-11H2,1-3H3
InChIKeyCUFRNVAMYVDTBC-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.56
Rot. Bonds6

About methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate

methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (PubChem CID 163500384) has the molecular formula C19H25F2N5O3 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
PubChem CID163500384
Molecular FormulaC19H25F2N5O3
Molecular Weight409.44 g/mol
Exact Mass409.19
IUPAC Namemethyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
SMILESCCc1nc(-c2nnn(C)c2CO)ccc1CN1CC(C(=O)OC)CC(F)(F)C1
InChIInChI=1S/C19H25F2N5O3/c1-4-14-12(5-6-15(22-14)17-16(10-27)25(2)24-23-17)8-26-9-13(18(28)29-3)7-19(20,21)11-26/h5-6,13,27H,4,7-11H2,1-3H3
InChIKeyCUFRNVAMYVDTBC-UHFFFAOYSA-N
XLogP1.56
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The IUPAC name of methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate (CID 163500384) is methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The canonical SMILES for methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is CCc1nc(-c2nnn(C)c2CO)ccc1CN1CC(C(=O)OC)CC(F)(F)C1.
What is the InChIKey of methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
The InChIKey is CUFRNVAMYVDTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O3/c1-4-14-12(5-6-15(22-14)17-16(10-27)25(2)24-23-17)8-26-9-13(18(28)29-3)7-19(20,21)11-26/h5-6,13,27H,4,7-11H2,1-3H3.
What are the key properties of methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate?
methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate is sourced from PubChem (CID 163500384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).