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

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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).