1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one

C17H23F3N2O — CID 119491462

IUPAC1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCCC(C(=O)N1CCCC(NC)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O/c1-3-15(12-6-4-7-13(10-12)17(18,19)20)16(23)22-9-5-8-14(11-22)21-2/h4,6-7,10,14-15,21H,3,5,8-9,11H2,1-2H3
InChIKeyRBSYCLOSNXZICM-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.41
Rot. Bonds4

About 1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one

1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 119491462) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one
PubChem CID119491462
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCCC(C(=O)N1CCCC(NC)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O/c1-3-15(12-6-4-7-13(10-12)17(18,19)20)16(23)22-9-5-8-14(11-22)21-2/h4,6-7,10,14-15,21H,3,5,8-9,11H2,1-2H3
InChIKeyRBSYCLOSNXZICM-UHFFFAOYSA-N
XLogP3.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119488101
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 111969635
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 120996972
1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119402443
2-[(2R)-4-[(2R)-2-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 124683785
N-piperidin-3-yl-2-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119427331
N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]butanamide
CID 119388692
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
(2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 97009437
3-hydroxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 110894959
3-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 117243219

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one (CID 119491462) is 1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one is CCC(C(=O)N1CCCC(NC)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is RBSYCLOSNXZICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-3-15(12-6-4-7-13(10-12)17(18,19)20)16(23)22-9-5-8-14(11-22)21-2/h4,6-7,10,14-15,21H,3,5,8-9,11H2,1-2H3.
What are the key properties of 1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one?
1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 328.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 119491462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).