1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone

C18H16F6N2O — CID 101121886

IUPAC1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone
SMILESCc1ccc(N(C)C)cc1Cc1ccc(C(=O)C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C18H16F6N2O/c1-10-4-6-13(26(2)3)9-11(10)8-12-5-7-14(16(27)18(22,23)24)15(25-12)17(19,20)21/h4-7,9H,8H2,1-3H3
InChIKeyPOAWOBRCCBEXKI-UHFFFAOYSA-N
MW390.33 g/mol
LogP4.81
Rot. Bonds4

About 1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone

1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone (PubChem CID 101121886) has the molecular formula C18H16F6N2O and a molecular weight of 390.33 g/mol. Its IUPAC name is 1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone
PubChem CID101121886
Molecular FormulaC18H16F6N2O
Molecular Weight390.33 g/mol
Exact Mass390.12
IUPAC Name1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone
SMILESCc1ccc(N(C)C)cc1Cc1ccc(C(=O)C(F)(F)F)c(C(F)(F)F)n1
InChIInChI=1S/C18H16F6N2O/c1-10-4-6-13(26(2)3)9-11(10)8-12-5-7-14(16(27)18(22,23)24)15(25-12)17(19,20)21/h4-7,9H,8H2,1-3H3
InChIKeyPOAWOBRCCBEXKI-UHFFFAOYSA-N
XLogP4.81
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 25257471
8-(2,4-Difluoro-phenylamino)-benzo[4,5]cyclohepta[1,2-b]pyridin-5-one
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N-[3,5-Bis(trifluoromethyl)benzyl]-4-phenyl-N,2,6-trimethylnicotinamide
CID 54580277
1-methyl-4-oxo-N-[4-pyridin-2-yl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 57402392
(E)-3-(dimethylamino)-1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-2-propen-1-one
CID 1481657
1-Cyclopropyl-7-(2,6-dimethyl-pyridin-4-yl)-6,8-difluoro-1H-quinolin-4-one
CID 10426517
{1-[(6-Methylpyridin-2-yl)methyl]piperidin-3-yl}[4-(trifluoromethyl)phenyl]methanone
CID 16192218
7-(2,6-Dimethyl-4-pyridyl)-1-ethyl-4-oxo-quinoline-3-carboxamide
CID 478720
1-(2-Methyl-6-phenylpyridin-3-yl)ethanone
CID 900920
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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone (CID 101121886) is 1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone is Cc1ccc(N(C)C)cc1Cc1ccc(C(=O)C(F)(F)F)c(C(F)(F)F)n1.
What is the InChIKey of 1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone?
The InChIKey is POAWOBRCCBEXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O/c1-10-4-6-13(26(2)3)9-11(10)8-12-5-7-14(16(27)18(22,23)24)15(25-12)17(19,20)21/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone?
1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone has a molecular weight of 390.33 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-(dimethylamino)-2-methylphenyl]methyl]-2-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 101121886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).