4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one

C26H27F3N2O — CID 158253891

IUPAC4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
SMILESCc1cccc(-c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(CN)c(C)c2)c1
InChIInChI=1S/C26H27F3N2O/c1-16-5-4-6-21(13-16)25-19(10-12-24(31-25)26(27,28)29)9-11-23(32)18(3)20-7-8-22(15-30)17(2)14-20/h4-8,10,12-14,18H,9,11,15,30H2,1-3H3
InChIKeyWATYZDXDJVPNDM-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.15
Rot. Bonds7

About 4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one

4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one (PubChem CID 158253891) has the molecular formula C26H27F3N2O and a molecular weight of 440.51 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
PubChem CID158253891
Molecular FormulaC26H27F3N2O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
SMILESCc1cccc(-c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(CN)c(C)c2)c1
InChIInChI=1S/C26H27F3N2O/c1-16-5-4-6-21(13-16)25-19(10-12-24(31-25)26(27,28)29)9-11-23(32)18(3)20-7-8-22(15-30)17(2)14-20/h4-8,10,12-14,18H,9,11,15,30H2,1-3H3
InChIKeyWATYZDXDJVPNDM-UHFFFAOYSA-N
XLogP6.15
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 141362179
4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 158609842
[4-(3-methylphenyl)-2-phenyl-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 91926179
tert-butyl 3-[2-methoxy-4-[3-oxo-5-[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]pentan-2-yl]phenyl]propanoate
CID 159858343
2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide
CID 158609843
tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate
CID 159784964
3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 160947970
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(3-fluoro-5-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455487
[2-butan-2-ylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 79876736
N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 147465919
[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 119054456
[2-(3,4-dimethylphenyl)sulfanyl-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 79875695

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
The IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one (CID 158253891) is 4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one.
What is the SMILES notation for 4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
The canonical SMILES for 4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one is Cc1cccc(-c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(CN)c(C)c2)c1.
What is the InChIKey of 4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
The InChIKey is WATYZDXDJVPNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O/c1-16-5-4-6-21(13-16)25-19(10-12-24(31-25)26(27,28)29)9-11-23(32)18(3)20-7-8-22(15-30)17(2)14-20/h4-8,10,12-14,18H,9,11,15,30H2,1-3H3.
What are the key properties of 4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one has a molecular weight of 440.51 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one is sourced from PubChem (CID 158253891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).