(4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one

C21H24F3NO — CID 164732602

IUPAC(4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one
SMILESCCC(=O)[C@@](C[C@@H](C)N(C)C)(c1ccccc1)c1c(F)ccc(F)c1F
InChIInChI=1S/C21H24F3NO/c1-5-18(26)21(13-14(2)25(3)4,15-9-7-6-8-10-15)19-16(22)11-12-17(23)20(19)24/h6-12,14H,5,13H2,1-4H3/t14-,21-/m1/s1
InChIKeyAGWHEFHXQPXQRZ-SPLOXXLWSA-N
MW363.42 g/mol
LogP4.71
Rot. Bonds7

About (4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one

(4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one (PubChem CID 164732602) has the molecular formula C21H24F3NO and a molecular weight of 363.42 g/mol. Its IUPAC name is (4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one.

Molecular Properties

Compound Name(4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one
PubChem CID164732602
Molecular FormulaC21H24F3NO
Molecular Weight363.42 g/mol
Exact Mass363.18
IUPAC Name(4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one
SMILESCCC(=O)[C@@](C[C@@H](C)N(C)C)(c1ccccc1)c1c(F)ccc(F)c1F
InChIInChI=1S/C21H24F3NO/c1-5-18(26)21(13-14(2)25(3)4,15-9-7-6-8-10-15)19-16(22)11-12-17(23)20(19)24/h6-12,14H,5,13H2,1-4H3/t14-,21-/m1/s1
InChIKeyAGWHEFHXQPXQRZ-SPLOXXLWSA-N
XLogP4.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one
CID 154665968
6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide
CID 171389978
6-(dimethylamino)-4,4-diphenylheptan-3-one;ethane
CID 144673539
6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride
CID 122684376
(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one
CID 154665818
(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid
CID 70524409
(4S)-4-(dimethylamino)-1-(4-ethylphenyl)-2,2-diphenylpentan-1-one
CID 154665815
5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one
CID 70561400
4-(dimethylamino)-2,2-diphenyl-N-propan-2-ylpentanamide;hydrochloride
CID 3032186
(3R)-3-(dimethylamino)-6-oxo-5,5-diphenyloctanoic acid
CID 154665813
6-(dimethylamino)-4,4-diphenylheptan-3-one;1-ethenylimidazole
CID 174979637

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one?
The IUPAC name of (4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one (CID 164732602) is (4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one.
What is the SMILES notation for (4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one?
The canonical SMILES for (4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one is CCC(=O)[C@@](C[C@@H](C)N(C)C)(c1ccccc1)c1c(F)ccc(F)c1F.
What is the InChIKey of (4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one?
The InChIKey is AGWHEFHXQPXQRZ-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H24F3NO/c1-5-18(26)21(13-14(2)25(3)4,15-9-7-6-8-10-15)19-16(22)11-12-17(23)20(19)24/h6-12,14H,5,13H2,1-4H3/t14-,21-/m1/s1.
What are the key properties of (4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one?
(4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one has a molecular weight of 363.42 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one is sourced from PubChem (CID 164732602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).