ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

C19H25F2N5O3 — CID 169096113

IUPACethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3CO)nc2C(F)F)C1
InChIInChI=1S/C19H25F2N5O3/c1-3-29-16(28)9-12-5-4-8-26(10-12)14-7-6-13(22-18(14)19(20)21)17-15(11-27)25(2)24-23-17/h6-7,12,19,27H,3-5,8-11H2,1-2H3/t12-/m1/s1
InChIKeyGOFMBRXDVZNYQD-GFCCVEGCSA-N
MW409.44 g/mol
LogP2.48
Rot. Bonds7

About ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 169096113) has the molecular formula C19H25F2N5O3 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID169096113
Molecular FormulaC19H25F2N5O3
Molecular Weight409.44 g/mol
Exact Mass409.19
IUPAC Nameethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3CO)nc2C(F)F)C1
InChIInChI=1S/C19H25F2N5O3/c1-3-29-16(28)9-12-5-4-8-26(10-12)14-7-6-13(22-18(14)19(20)21)17-15(11-27)25(2)24-23-17/h6-7,12,19,27H,3-5,8-11H2,1-2H3/t12-/m1/s1
InChIKeyGOFMBRXDVZNYQD-GFCCVEGCSA-N
XLogP2.48
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 162729968
ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 175461648
ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate
CID 162730000
ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate
CID 166105547
ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 170742109
ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096169
prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 169096215
[3-methyl-5-(6-methyl-5-piperidin-1-yl-2-pyridinyl)triazol-4-yl]methanol
CID 175986389
2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
CID 175461625
2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid
CID 166105609
methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
CID 175791954
methyl 2-[(2R,6R)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
CID 176826623

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 169096113) is ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3CO)nc2C(F)F)C1.
What is the InChIKey of ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is GOFMBRXDVZNYQD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H25F2N5O3/c1-3-29-16(28)9-12-5-4-8-26(10-12)14-7-6-13(22-18(14)19(20)21)17-15(11-27)25(2)24-23-17/h6-7,12,19,27H,3-5,8-11H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 409.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 169096113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).