3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one

C18H26F3N3O — CID 120872790

IUPAC3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCC(N(C)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H26F3N3O/c1-13(22)10-17(25)24-8-6-16(7-9-24)23(2)12-14-4-3-5-15(11-14)18(19,20)21/h3-5,11,13,16H,6-10,12,22H2,1-2H3
InChIKeyDSDGKVWJWFADRU-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.87
Rot. Bonds5

About 3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one

3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one (PubChem CID 120872790) has the molecular formula C18H26F3N3O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
PubChem CID120872790
Molecular FormulaC18H26F3N3O
Molecular Weight357.42 g/mol
Exact Mass357.20
IUPAC Name3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCC(N(C)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H26F3N3O/c1-13(22)10-17(25)24-8-6-16(7-9-24)23(2)12-14-4-3-5-15(11-14)18(19,20)21/h3-5,11,13,16H,6-10,12,22H2,1-2H3
InChIKeyDSDGKVWJWFADRU-UHFFFAOYSA-N
XLogP2.87
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833273
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833272
3-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119737530
3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 120874023
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one
CID 7065674
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
1-(3,5-dimethylpiperidin-1-yl)-2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethanone
CID 60502308
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
1-[(3-fluorophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 56586816

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one (CID 120872790) is 3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one is CC(N)CC(=O)N1CCC(N(C)Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one?
The InChIKey is DSDGKVWJWFADRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O/c1-13(22)10-17(25)24-8-6-16(7-9-24)23(2)12-14-4-3-5-15(11-14)18(19,20)21/h3-5,11,13,16H,6-10,12,22H2,1-2H3.
What are the key properties of 3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one?
3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 357.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 120872790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).