(4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one

C27H27F4NO — CID 154665968

IUPAC(4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one
SMILESCCC(=O)[C@](C[C@H](C)N(C)C)(c1ccc(-c2ccccc2)cc1)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C27H27F4NO/c1-5-23(33)27(16-17(2)32(3)4,24-25(30)21(28)15-22(29)26(24)31)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-15,17H,5,16H2,1-4H3/t17-,27-/m0/s1
InChIKeyVNURCPVWZYMZAH-SOKVYYICSA-N
MW457.51 g/mol
LogP6.52
Rot. Bonds8

About (4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one

(4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one (PubChem CID 154665968) has the molecular formula C27H27F4NO and a molecular weight of 457.51 g/mol. Its IUPAC name is (4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one.

Molecular Properties

Compound Name(4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one
PubChem CID154665968
Molecular FormulaC27H27F4NO
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name(4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one
SMILESCCC(=O)[C@](C[C@H](C)N(C)C)(c1ccc(-c2ccccc2)cc1)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C27H27F4NO/c1-5-23(33)27(16-17(2)32(3)4,24-25(30)21(28)15-22(29)26(24)31)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-15,17H,5,16H2,1-4H3/t17-,27-/m0/s1
InChIKeyVNURCPVWZYMZAH-SOKVYYICSA-N
XLogP6.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 56.52
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

Methadone
CID 4095
Normethadone
CID 10090
Methadone Hydrochloride
CID 14184
Levomethadone
CID 22267
(+)-Methadone
CID 643985
Isomethadone
CID 10072
Norpipanone
CID 22391
Dipipanone
CID 13331
Levomethadone hydrochloride
CID 22266
3-Hexanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride
CID 12313558
Dipyanone
CID 57483648
Esmethadone Hydrochloride
CID 20055402

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one?
The IUPAC name of (4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one (CID 154665968) is (4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one.
What is the SMILES notation for (4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one?
The canonical SMILES for (4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one is CCC(=O)[C@](C[C@H](C)N(C)C)(c1ccc(-c2ccccc2)cc1)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of (4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one?
The InChIKey is VNURCPVWZYMZAH-SOKVYYICSA-N. The full InChI is InChI=1S/C27H27F4NO/c1-5-23(33)27(16-17(2)32(3)4,24-25(30)21(28)15-22(29)26(24)31)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-15,17H,5,16H2,1-4H3/t17-,27-/m0/s1.
What are the key properties of (4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one?
(4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one has a molecular weight of 457.51 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-(dimethylamino)-4-(4-phenylphenyl)-4-(2,3,5,6-tetrafluorophenyl)heptan-3-one is sourced from PubChem (CID 154665968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).