ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate

C24H32F3N5O4 — CID 169096190

IUPACethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCCN(c2ccc(-c3nnn(C)c3COC3CCCCO3)nc2C(F)(F)F)C1
InChIInChI=1S/C24H32F3N5O4/c1-3-34-20(33)13-16-7-6-11-32(14-16)18-10-9-17(28-23(18)24(25,26)27)22-19(31(2)30-29-22)15-36-21-8-4-5-12-35-21/h9-10,16,21H,3-8,11-15H2,1-2H3/t16-,21?/m0/s1
InChIKeySVEIGNGTJWZQHV-BJQOMGFOSA-N
MW511.55 g/mol
LogP4.11
Rot. Bonds8

About ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate

ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 169096190) has the molecular formula C24H32F3N5O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID169096190
Molecular FormulaC24H32F3N5O4
Molecular Weight511.55 g/mol
Exact Mass511.24
IUPAC Nameethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCCN(c2ccc(-c3nnn(C)c3COC3CCCCO3)nc2C(F)(F)F)C1
InChIInChI=1S/C24H32F3N5O4/c1-3-34-20(33)13-16-7-6-11-32(14-16)18-10-9-17(28-23(18)24(25,26)27)22-19(31(2)30-29-22)15-36-21-8-4-5-12-35-21/h9-10,16,21H,3-8,11-15H2,1-2H3/t16-,21?/m0/s1
InChIKeySVEIGNGTJWZQHV-BJQOMGFOSA-N
XLogP4.11
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729709
ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 162729754
2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
CID 162729799
methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729939
methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162730003
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730017
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730024
ethane;methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-(oxan-2-yloxy)prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate;hydrofluoride
CID 162730083
Ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730087
Methyl 1-[[2-ethyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
CID 162730285
methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
CID 163735873
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 163746321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate (CID 169096190) is ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)C[C@@H]1CCCN(c2ccc(-c3nnn(C)c3COC3CCCCO3)nc2C(F)(F)F)C1.
What is the InChIKey of ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is SVEIGNGTJWZQHV-BJQOMGFOSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-3-34-20(33)13-16-7-6-11-32(14-16)18-10-9-17(28-23(18)24(25,26)27)22-19(31(2)30-29-22)15-36-21-8-4-5-12-35-21/h9-10,16,21H,3-8,11-15H2,1-2H3/t16-,21?/m0/s1.
What are the key properties of ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 511.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-1-[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 169096190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).