[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C26H29F3N4O2 — CID 132780300

IUPAC[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESCN(C)CCOc1ccc(C(=O)N2CCCCC2c2[nH]ncc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H29F3N4O2/c1-32(2)15-16-35-21-12-8-19(9-13-21)25(34)33-14-4-3-5-23(33)24-22(17-30-31-24)18-6-10-20(11-7-18)26(27,28)29/h6-13,17,23H,3-5,14-16H2,1-2H3,(H,30,31)
InChIKeyQBXMMWXIJZPPIH-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.40
Rot. Bonds7

About [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone

[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 132780300) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID132780300
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESCN(C)CCOc1ccc(C(=O)N2CCCCC2c2[nH]ncc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H29F3N4O2/c1-32(2)15-16-35-21-12-8-19(9-13-21)25(34)33-14-4-3-5-23(33)24-22(17-30-31-24)18-6-10-20(11-7-18)26(27,28)29/h6-13,17,23H,3-5,14-16H2,1-2H3,(H,30,31)
InChIKeyQBXMMWXIJZPPIH-UHFFFAOYSA-N
XLogP5.40
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 132780300) is [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone is CN(C)CCOc1ccc(C(=O)N2CCCCC2c2[nH]ncc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is QBXMMWXIJZPPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-32(2)15-16-35-21-12-8-19(9-13-21)25(34)33-14-4-3-5-23(33)24-22(17-30-31-24)18-6-10-20(11-7-18)26(27,28)29/h6-13,17,23H,3-5,14-16H2,1-2H3,(H,30,31).
What are the key properties of [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 486.54 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 132780300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).