methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

C19H25F2N5O3 — CID 162729709

IUPACmethyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2CO)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1
InChIInChI=1S/C19H25F2N5O3/c1-4-13-15(6-5-14(22-13)18-16(10-27)25(2)24-23-18)26-9-12(7-17(28)29-3)8-19(20,21)11-26/h5-6,12,27H,4,7-11H2,1-3H3/t12-/m0/s1
InChIKeyJMCFWXHOFUJWPF-LBPRGKRZSA-N
MW409.44 g/mol
LogP1.96
Rot. Bonds6

About methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 162729709) has the molecular formula C19H25F2N5O3 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
PubChem CID162729709
Molecular FormulaC19H25F2N5O3
Molecular Weight409.44 g/mol
Exact Mass409.19
IUPAC Namemethyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2CO)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1
InChIInChI=1S/C19H25F2N5O3/c1-4-13-15(6-5-14(22-13)18-16(10-27)25(2)24-23-18)26-9-12(7-17(28)29-3)8-19(20,21)11-26/h5-6,12,27H,4,7-11H2,1-3H3/t12-/m0/s1
InChIKeyJMCFWXHOFUJWPF-LBPRGKRZSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 162729709) is methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCc1nc(-c2nnn(C)c2CO)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1.
What is the InChIKey of methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is JMCFWXHOFUJWPF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25F2N5O3/c1-4-13-15(6-5-14(22-13)18-16(10-27)25(2)24-23-18)26-9-12(7-17(28)29-3)8-19(20,21)11-26/h5-6,12,27H,4,7-11H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 409.44 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 162729709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).