1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one

C23H21F3N2O2 — CID 143998760

IUPAC1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(-c2ccc(Nc3cccc(OC(F)(F)F)c3)nc2)cc1C
InChIInChI=1S/C23H21F3N2O2/c1-3-20(29)12-16-7-8-17(11-15(16)2)18-9-10-22(27-14-18)28-19-5-4-6-21(13-19)30-23(24,25)26/h4-11,13-14H,3,12H2,1-2H3,(H,27,28)
InChIKeyPSWXMMNHWLRSKP-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.22
Rot. Bonds7

About 1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one

1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one (PubChem CID 143998760) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one.

Molecular Properties

Compound Name1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one
PubChem CID143998760
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(-c2ccc(Nc3cccc(OC(F)(F)F)c3)nc2)cc1C
InChIInChI=1S/C23H21F3N2O2/c1-3-20(29)12-16-7-8-17(11-15(16)2)18-9-10-22(27-14-18)28-19-5-4-6-21(13-19)30-23(24,25)26/h4-11,13-14H,3,12H2,1-2H3,(H,27,28)
InChIKeyPSWXMMNHWLRSKP-UHFFFAOYSA-N
XLogP6.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]propan-2-one
CID 68560170
N-[4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]acetamide
CID 68563416
5-(2,3-difluorophenyl)-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 162637331
N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide
CID 90890348
methyl 2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoate
CID 126598523
N-[6-(3-methoxyanilino)-3-pyridinyl]propanamide
CID 113019375
trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 126566954
1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 126566979
6-N,2-dimethyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 80729894
methyl 7-methyl-4-[3-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate
CID 53132058
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
6-chloro-N-[3-(trifluoromethoxy)phenyl]pyridazin-3-amine
CID 43151729

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one?
The IUPAC name of 1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one (CID 143998760) is 1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one.
What is the SMILES notation for 1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one?
The canonical SMILES for 1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one is CCC(=O)Cc1ccc(-c2ccc(Nc3cccc(OC(F)(F)F)c3)nc2)cc1C.
What is the InChIKey of 1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one?
The InChIKey is PSWXMMNHWLRSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c1-3-20(29)12-16-7-8-17(11-15(16)2)18-9-10-22(27-14-18)28-19-5-4-6-21(13-19)30-23(24,25)26/h4-11,13-14H,3,12H2,1-2H3,(H,27,28).
What are the key properties of 1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one?
1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one has a molecular weight of 414.43 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one is sourced from PubChem (CID 143998760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).