3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one

C17H23F3N2O — CID 58374277

IUPAC3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESCC(C)(NC1CCCCC1)C(=O)Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H23F3N2O/c1-16(2,22-13-6-4-3-5-7-13)15(23)10-14-9-8-12(11-21-14)17(18,19)20/h8-9,11,13,22H,3-7,10H2,1-2H3
InChIKeyZGOLWBCKKAKKOA-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.91
Rot. Bonds5

About 3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one

3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one (PubChem CID 58374277) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
PubChem CID58374277
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESCC(C)(NC1CCCCC1)C(=O)Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H23F3N2O/c1-16(2,22-13-6-4-3-5-7-13)15(23)10-14-9-8-12(11-21-14)17(18,19)20/h8-9,11,13,22H,3-7,10H2,1-2H3
InChIKeyZGOLWBCKKAKKOA-UHFFFAOYSA-N
XLogP3.91
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58374265
3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58287549
2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide
CID 59634334
1-[(2S)-piperidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58563887
tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
CID 58563799
1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158966559
4-N-cyclohexyl-5,6-dimethyl-2-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-diamine
CID 71738340
1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158966557
4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 12035528
3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58287622
N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]acetamide
CID 154512497
N-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]cyclobutan-1-amine
CID 156720665

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The IUPAC name of 3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one (CID 58374277) is 3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one.
What is the SMILES notation for 3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The canonical SMILES for 3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one is CC(C)(NC1CCCCC1)C(=O)Cc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The InChIKey is ZGOLWBCKKAKKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-16(2,22-13-6-4-3-5-7-13)15(23)10-14-9-8-12(11-21-14)17(18,19)20/h8-9,11,13,22H,3-7,10H2,1-2H3.
What are the key properties of 3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one has a molecular weight of 328.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58374277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).