[5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone

C27H36F3NO — CID 58367665

IUPAC[5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccccc1C(=O)c1cc(N(C)CC(C)(C(C)C)C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C27H36F3NO/c1-17(2)21-11-9-10-12-22(21)25(32)23-15-20(13-14-24(23)27(28,29)30)31(8)16-26(7,18(3)4)19(5)6/h9-15,17-19H,16H2,1-8H3
InChIKeyQEHJJQODTCWCGM-UHFFFAOYSA-N
MW447.59 g/mol
LogP7.81
Rot. Bonds8

About [5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone

[5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone (PubChem CID 58367665) has the molecular formula C27H36F3NO and a molecular weight of 447.59 g/mol. Its IUPAC name is [5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone
PubChem CID58367665
Molecular FormulaC27H36F3NO
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name[5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccccc1C(=O)c1cc(N(C)CC(C)(C(C)C)C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C27H36F3NO/c1-17(2)21-11-9-10-12-22(21)25(32)23-15-20(13-14-24(23)27(28,29)30)31(8)16-26(7,18(3)4)19(5)6/h9-15,17-19H,16H2,1-8H3
InChIKeyQEHJJQODTCWCGM-UHFFFAOYSA-N
XLogP7.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone with MolForge

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Related Compounds

[5-[1-(3-methylcyclohexyl)propan-2-yl]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone
CID 58367701
3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid
CID 117116272
N,N-dimethyl-2-propan-2-ylbenzamide;1-ethyl-3-propan-2-ylpyridin-2-one
CID 177347775
N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide
CID 80665083
[2-tert-butyl-5-[2-(3-methylcyclopentyl)ethyl]phenyl]-(2-propan-2-ylphenyl)methanone
CID 58367680
[2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone
CID 58367689
4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline
CID 107082381
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
[2-tert-butyl-5-(4-methylcycloheptyl)phenyl]-(2-propan-2-ylphenyl)methanone
CID 58367724
2-[butan-2-yl-[2-(trifluoromethyl)benzoyl]amino]acetic acid
CID 60827561
N-(3-aminopropyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 43136696
2-amino-1-[2-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 157105936

Frequently Asked Questions

What is the IUPAC name of [5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone?
The IUPAC name of [5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone (CID 58367665) is [5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone.
What is the SMILES notation for [5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone?
The canonical SMILES for [5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone is CC(C)c1ccccc1C(=O)c1cc(N(C)CC(C)(C(C)C)C(C)C)ccc1C(F)(F)F.
What is the InChIKey of [5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone?
The InChIKey is QEHJJQODTCWCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3NO/c1-17(2)21-11-9-10-12-22(21)25(32)23-15-20(13-14-24(23)27(28,29)30)31(8)16-26(7,18(3)4)19(5)6/h9-15,17-19H,16H2,1-8H3.
What are the key properties of [5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone?
[5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone has a molecular weight of 447.59 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,3-dimethyl-2-propan-2-ylbutyl)-methylamino]-2-(trifluoromethyl)phenyl]-(2-propan-2-ylphenyl)methanone is sourced from PubChem (CID 58367665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).