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

C19H24F3N5O3 — CID 162729754

IUPACethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3CO)nc2C(F)(F)F)C1
InChIInChI=1S/C19H24F3N5O3/c1-3-30-16(29)9-12-5-4-8-27(10-12)14-7-6-13(23-18(14)19(20,21)22)17-15(11-28)26(2)25-24-17/h6-7,12,28H,3-5,8-11H2,1-2H3/t12-/m1/s1
InChIKeyHXQQDVHUGKTYGV-GFCCVEGCSA-N
MW427.43 g/mol
LogP2.56
Rot. Bonds6

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

ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 162729754) has the molecular formula C19H24F3N5O3 and a molecular weight of 427.43 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID162729754
Molecular FormulaC19H24F3N5O3
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Nameethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3CO)nc2C(F)(F)F)C1
InChIInChI=1S/C19H24F3N5O3/c1-3-30-16(29)9-12-5-4-8-27(10-12)14-7-6-13(23-18(14)19(20,21)22)17-15(11-28)26(2)25-24-17/h6-7,12,28H,3-5,8-11H2,1-2H3/t12-/m1/s1
InChIKeyHXQQDVHUGKTYGV-GFCCVEGCSA-N
XLogP2.56
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.56
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-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate (CID 162729754) is ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1CCCN(c2ccc(-c3nnn(C)c3CO)nc2C(F)(F)F)C1.
What is the InChIKey of ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is HXQQDVHUGKTYGV-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24F3N5O3/c1-3-30-16(29)9-12-5-4-8-27(10-12)14-7-6-13(23-18(14)19(20,21)22)17-15(11-28)26(2)25-24-17/h6-7,12,28H,3-5,8-11H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 427.43 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 162729754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).