[3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C26H29F3N4O2 — CID 132780299

IUPAC[3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESCN(C)CCOc1cccc(C(=O)N2CCCCC2c2[nH]ncc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H29F3N4O2/c1-32(2)14-15-35-21-7-5-6-19(16-21)25(34)33-13-4-3-8-23(33)24-22(17-30-31-24)18-9-11-20(12-10-18)26(27,28)29/h5-7,9-12,16-17,23H,3-4,8,13-15H2,1-2H3,(H,30,31)
InChIKeyBDAKAWXLTKUJQW-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.40
Rot. Bonds7

About [3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone

[3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 132780299) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID132780299
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name[3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESCN(C)CCOc1cccc(C(=O)N2CCCCC2c2[nH]ncc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H29F3N4O2/c1-32(2)14-15-35-21-7-5-6-19(16-21)25(34)33-13-4-3-8-23(33)24-22(17-30-31-24)18-9-11-20(12-10-18)26(27,28)29/h5-7,9-12,16-17,23H,3-4,8,13-15H2,1-2H3,(H,30,31)
InChIKeyBDAKAWXLTKUJQW-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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Related Compounds

[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 132780300
[4-(2-methoxyethoxy)phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 110076044
[3-(1,2,4-triazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 129453410
[3-(imidazol-1-ylmethyl)phenyl]-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 129457542
[4-(pyrazol-1-ylmethyl)phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 132773606
4-(pyrimidin-2-ylamino)-1-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one
CID 125018309
1-[3-oxo-3-[(2R)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]propyl]piperidine-2,6-dione
CID 125012266
(3-fluorophenyl)-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 92568441
[4-(2-methoxyethoxy)phenyl]-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 92611267
(4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95816601
(3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 92599438
N-[2-oxo-2-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 125019902

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 132780299) is [3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone is CN(C)CCOc1cccc(C(=O)N2CCCCC2c2[nH]ncc2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is BDAKAWXLTKUJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-32(2)14-15-35-21-7-5-6-19(16-21)25(34)33-13-4-3-8-23(33)24-22(17-30-31-24)18-9-11-20(12-10-18)26(27,28)29/h5-7,9-12,16-17,23H,3-4,8,13-15H2,1-2H3,(H,30,31).
What are the key properties of [3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
[3-[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 [3-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 132780299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).