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

C17H23F3N2O — CID 119560149

IUPAC1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCNC1CCN(C(=O)CC(C)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H23F3N2O/c1-12(13-4-3-5-14(11-13)17(18,19)20)10-16(23)22-8-6-15(21-2)7-9-22/h3-5,11-12,15,21H,6-10H2,1-2H3
InChIKeyQOZHMGBSESDLBT-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.41
Rot. Bonds4

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

1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 119560149) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
PubChem CID119560149
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCNC1CCN(C(=O)CC(C)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H23F3N2O/c1-12(13-4-3-5-14(11-13)17(18,19)20)10-16(23)22-8-6-15(21-2)7-9-22/h3-5,11-12,15,21H,6-10H2,1-2H3
InChIKeyQOZHMGBSESDLBT-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
(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124688507
1-[4-(methylamino)piperidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119561474
1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119576666
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119648935
4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119239777
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693043
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 119623905
1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119466508
2-[4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248672

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one (CID 119560149) is 1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one is CNC1CCN(C(=O)CC(C)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is QOZHMGBSESDLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-12(13-4-3-5-14(11-13)17(18,19)20)10-16(23)22-8-6-15(21-2)7-9-22/h3-5,11-12,15,21H,6-10H2,1-2H3.
What are the key properties of 1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one?
1-[4-(methylamino)piperidin-1-yl]-3-[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-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 119560149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).