[3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone

C18H21F3N4O — CID 119398944

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
SMILESCNCC1CCCN(C(=O)c2cccc(-n3nccc3C(F)(F)F)c2)C1
InChIInChI=1S/C18H21F3N4O/c1-22-11-13-4-3-9-24(12-13)17(26)14-5-2-6-15(10-14)25-16(7-8-23-25)18(19,20)21/h2,5-8,10,13,22H,3-4,9,11-12H2,1H3
InChIKeyPURACGJGHDTTAL-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.96
Rot. Bonds4

About [3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone

[3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone (PubChem CID 119398944) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
PubChem CID119398944
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
SMILESCNCC1CCCN(C(=O)c2cccc(-n3nccc3C(F)(F)F)c2)C1
InChIInChI=1S/C18H21F3N4O/c1-22-11-13-4-3-9-24(12-13)17(26)14-5-2-6-15(10-14)25-16(7-8-23-25)18(19,20)21/h2,5-8,10,13,22H,3-4,9,11-12H2,1H3
InChIKeyPURACGJGHDTTAL-UHFFFAOYSA-N
XLogP2.96
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
CID 124592426
(3-imidazol-1-ylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 122147578
(4-aminopiperidin-1-yl)-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone;hydrochloride
CID 122147560
(3-hydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204151
(3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395286
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
[3,5-bis(trifluoromethyl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396545
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398113
[3-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 61204344
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 106753585
[3-(methylaminomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 61205641
[3-(methylaminomethyl)piperidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119398124

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone (CID 119398944) is [3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone is CNCC1CCCN(C(=O)c2cccc(-n3nccc3C(F)(F)F)c2)C1.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
The InChIKey is PURACGJGHDTTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-22-11-13-4-3-9-24(12-13)17(26)14-5-2-6-15(10-14)25-16(7-8-23-25)18(19,20)21/h2,5-8,10,13,22H,3-4,9,11-12H2,1H3.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone?
[3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone has a molecular weight of 366.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone is sourced from PubChem (CID 119398944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).