4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine

C23H28F2N4O — CID 164857501

IUPAC4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine
SMILESCc1cc(C#CCN2CCC(F)(F)CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C23H28F2N4O/c1-18-15-19(5-4-11-28-12-9-23(24,25)10-13-28)7-8-21(18)22-17-29(27-26-22)16-20-6-2-3-14-30-20/h7-8,15,17,20H,2-3,6,9-14,16H2,1H3/t20-/m1/s1
InChIKeyHVLQXGHQFIHNAK-HXUWFJFHSA-N
MW414.50 g/mol
LogP3.91
Rot. Bonds4

About 4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine

4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine (PubChem CID 164857501) has the molecular formula C23H28F2N4O and a molecular weight of 414.50 g/mol. Its IUPAC name is 4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine.

Molecular Properties

Compound Name4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine
PubChem CID164857501
Molecular FormulaC23H28F2N4O
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine
SMILESCc1cc(C#CCN2CCC(F)(F)CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C23H28F2N4O/c1-18-15-19(5-4-11-28-12-9-23(24,25)10-13-28)7-8-21(18)22-17-29(27-26-22)16-20-6-2-3-14-30-20/h7-8,15,17,20H,2-3,6,9-14,16H2,1H3/t20-/m1/s1
InChIKeyHVLQXGHQFIHNAK-HXUWFJFHSA-N
XLogP3.91
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine?
The IUPAC name of 4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine (CID 164857501) is 4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine.
What is the SMILES notation for 4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine?
The canonical SMILES for 4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine is Cc1cc(C#CCN2CCC(F)(F)CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1.
What is the InChIKey of 4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine?
The InChIKey is HVLQXGHQFIHNAK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28F2N4O/c1-18-15-19(5-4-11-28-12-9-23(24,25)10-13-28)7-8-21(18)22-17-29(27-26-22)16-20-6-2-3-14-30-20/h7-8,15,17,20H,2-3,6,9-14,16H2,1H3/t20-/m1/s1.
What are the key properties of 4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine?
4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine has a molecular weight of 414.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]piperidine is sourced from PubChem (CID 164857501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).