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

C23H31F2N5O4 — CID 163746321

IUPACmethyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN(c2ccc(-c3nnn(C)c3COC3CCCCO3)nc2C)CC(F)(F)C1
InChIInChI=1S/C23H31F2N5O4/c1-15-18(30-12-16(10-20(31)32-3)11-23(24,25)14-30)8-7-17(26-15)22-19(29(2)28-27-22)13-34-21-6-4-5-9-33-21/h7-8,16,21H,4-6,9-14H2,1-3H3/t16-,21?/m0/s1
InChIKeyLMEPVOOXVZTSDP-BJQOMGFOSA-N
MW479.53 g/mol
LogP3.25
Rot. Bonds7

About 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

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 (PubChem CID 163746321) has the molecular formula C23H31F2N5O4 and a molecular weight of 479.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID163746321
Molecular FormulaC23H31F2N5O4
Molecular Weight479.53 g/mol
Exact Mass479.23
IUPAC Namemethyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN(c2ccc(-c3nnn(C)c3COC3CCCCO3)nc2C)CC(F)(F)C1
InChIInChI=1S/C23H31F2N5O4/c1-15-18(30-12-16(10-20(31)32-3)11-23(24,25)14-30)8-7-17(26-15)22-19(29(2)28-27-22)13-34-21-6-4-5-9-33-21/h7-8,16,21H,4-6,9-14H2,1-3H3/t16-,21?/m0/s1
InChIKeyLMEPVOOXVZTSDP-BJQOMGFOSA-N
XLogP3.25
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Tert-butyl 3,3-difluoro-5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidine-1-carboxylate
CID 166105549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@@H]1CN(c2ccc(-c3nnn(C)c3COC3CCCCO3)nc2C)CC(F)(F)C1.
What is the InChIKey of 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?
The InChIKey is LMEPVOOXVZTSDP-BJQOMGFOSA-N. The full InChI is InChI=1S/C23H31F2N5O4/c1-15-18(30-12-16(10-20(31)32-3)11-23(24,25)14-30)8-7-17(26-15)22-19(29(2)28-27-22)13-34-21-6-4-5-9-33-21/h7-8,16,21H,4-6,9-14H2,1-3H3/t16-,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 479.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163746321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).