2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine

C26H29F5N4O — CID 141487771

IUPAC2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCC(C)c1cc(-c2c(F)cc(OCCCC3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2F)n[nH]1
InChIInChI=1S/C26H29F5N4O/c1-16(2)22-14-23(34-33-22)25-20(27)12-19(13-21(25)28)36-11-3-4-17-7-9-35(10-8-17)24-6-5-18(15-32-24)26(29,30)31/h5-6,12-17H,3-4,7-11H2,1-2H3,(H,33,34)
InChIKeyLFTZFYHWLHRKGW-UHFFFAOYSA-N
MW508.54 g/mol
LogP6.97
Rot. Bonds8

About 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine

2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 141487771) has the molecular formula C26H29F5N4O and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID141487771
Molecular FormulaC26H29F5N4O
Molecular Weight508.54 g/mol
Exact Mass508.23
IUPAC Name2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCC(C)c1cc(-c2c(F)cc(OCCCC3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2F)n[nH]1
InChIInChI=1S/C26H29F5N4O/c1-16(2)22-14-23(34-33-22)25-20(27)12-19(13-21(25)28)36-11-3-4-17-7-9-35(10-8-17)24-6-5-18(15-32-24)26(29,30)31/h5-6,12-17H,3-4,7-11H2,1-2H3,(H,33,34)
InChIKeyLFTZFYHWLHRKGW-UHFFFAOYSA-N
XLogP6.97
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 141487771) is 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine is CC(C)c1cc(-c2c(F)cc(OCCCC3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2F)n[nH]1.
What is the InChIKey of 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is LFTZFYHWLHRKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N4O/c1-16(2)22-14-23(34-33-22)25-20(27)12-19(13-21(25)28)36-11-3-4-17-7-9-35(10-8-17)24-6-5-18(15-32-24)26(29,30)31/h5-6,12-17H,3-4,7-11H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 508.54 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3,5-difluoro-4-(5-propan-2-yl-1H-pyrazol-3-yl)phenoxy]propyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 141487771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).