[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride

C21H25ClF3N3O — CID 119545996

IUPAC[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C21H24F3N3O.ClH/c1-25-14-15-9-11-27(12-10-15)20(28)18-7-2-3-8-19(18)26-17-6-4-5-16(13-17)21(22,23)24;/h2-8,13,15,25-26H,9-12,14H2,1H3;1H
InChIKeyCXYRQHXVYNSTGL-UHFFFAOYSA-N
MW427.90 g/mol
LogP4.94
Rot. Bonds5

About [4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride

[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride (PubChem CID 119545996) has the molecular formula C21H25ClF3N3O and a molecular weight of 427.90 g/mol. Its IUPAC name is [4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride
PubChem CID119545996
Molecular FormulaC21H25ClF3N3O
Molecular Weight427.90 g/mol
Exact Mass427.16
IUPAC Name[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C21H24F3N3O.ClH/c1-25-14-15-9-11-27(12-10-15)20(28)18-7-2-3-8-19(18)26-17-6-4-5-16(13-17)21(22,23)24;/h2-8,13,15,25-26H,9-12,14H2,1H3;1H
InChIKeyCXYRQHXVYNSTGL-UHFFFAOYSA-N
XLogP4.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone;hydrochloride
CID 119543139
azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone
CID 55407549
(4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 112791453
(2-anilinophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119644674
[3-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 119595883
1-piperidin-1-yl-2-[4-[2-[3-(trifluoromethyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 35615387
N-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]benzamide;hydrochloride
CID 119545134
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
(2-anilinophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395281
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
(2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544013
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639

Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride?
The IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride (CID 119545996) is [4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride?
The canonical SMILES for [4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride is CNCC1CCN(C(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of [4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride?
The InChIKey is CXYRQHXVYNSTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O.ClH/c1-25-14-15-9-11-27(12-10-15)20(28)18-7-2-3-8-19(18)26-17-6-4-5-16(13-17)21(22,23)24;/h2-8,13,15,25-26H,9-12,14H2,1H3;1H.
What are the key properties of [4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride?
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride has a molecular weight of 427.90 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride is sourced from PubChem (CID 119545996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).