4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine

C21H23F2N5O — CID 177025446

IUPAC4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine
SMILESCOc1cc(CCN2CCC(c3cn(-c4ccc(F)c(F)c4)nn3)CC2)ccn1
InChIInChI=1S/C21H23F2N5O/c1-29-21-12-15(4-8-24-21)5-9-27-10-6-16(7-11-27)20-14-28(26-25-20)17-2-3-18(22)19(23)13-17/h2-4,8,12-14,16H,5-7,9-11H2,1H3
InChIKeyPDJQTGDESBOURQ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.37
Rot. Bonds6

About 4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine

4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine (PubChem CID 177025446) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine.

Molecular Properties

Compound Name4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine
PubChem CID177025446
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine
SMILESCOc1cc(CCN2CCC(c3cn(-c4ccc(F)c(F)c4)nn3)CC2)ccn1
InChIInChI=1S/C21H23F2N5O/c1-29-21-12-15(4-8-24-21)5-9-27-10-6-16(7-11-27)20-14-28(26-25-20)17-2-3-18(22)19(23)13-17/h2-4,8,12-14,16H,5-7,9-11H2,1H3
InChIKeyPDJQTGDESBOURQ-UHFFFAOYSA-N
XLogP3.37
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)triazole
CID 131702510
3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 114159959
[1-[(2-methoxy-4-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 62994364
3-[1-(3,4-difluorophenyl)triazol-4-yl]propan-1-ol
CID 113374463
1-[(2-methoxy-4-pyridinyl)methyl]-3-methylpiperidin-4-amine
CID 62993484
(3S,4S)-1-[(2-methoxy-4-pyridinyl)methyl]-4-phenylpiperidin-3-ol
CID 163309012
4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid
CID 114605251
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine
CID 171701507
1-[2-[4-(4-butyltriazol-1-yl)phenyl]ethyl]piperidin-4-ol
CID 72736215
4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole
CID 59154582
N-[(2-methoxy-4-pyridinyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 55140934
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(2-methoxy-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 164689332

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine?
The IUPAC name of 4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine (CID 177025446) is 4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine.
What is the SMILES notation for 4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine?
The canonical SMILES for 4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine is COc1cc(CCN2CCC(c3cn(-c4ccc(F)c(F)c4)nn3)CC2)ccn1.
What is the InChIKey of 4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine?
The InChIKey is PDJQTGDESBOURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O/c1-29-21-12-15(4-8-24-21)5-9-27-10-6-16(7-11-27)20-14-28(26-25-20)17-2-3-18(22)19(23)13-17/h2-4,8,12-14,16H,5-7,9-11H2,1H3.
What are the key properties of 4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine?
4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine has a molecular weight of 399.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-(3,4-difluorophenyl)triazol-4-yl]piperidin-1-yl]ethyl]-2-methoxypyridine is sourced from PubChem (CID 177025446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).