(2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one

C26H30F2N2O2 — CID 167273369

IUPAC(2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one
SMILESCN[C@@]1(c2cc(F)cc(C3CCC[C@](NC)(c4cccc(F)c4)C3=O)c2)CCCCC1=O
InChIInChI=1S/C26H30F2N2O2/c1-29-25(11-4-3-10-23(25)31)19-13-17(14-21(28)16-19)22-9-6-12-26(30-2,24(22)32)18-7-5-8-20(27)15-18/h5,7-8,13-16,22,29-30H,3-4,6,9-12H2,1-2H3/t22?,25-,26+/m1/s1
InChIKeyXJAZZZKRDHRFDW-DVSPJEKPSA-N
MW440.53 g/mol
LogP4.47
Rot. Bonds5

About (2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one

(2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one (PubChem CID 167273369) has the molecular formula C26H30F2N2O2 and a molecular weight of 440.53 g/mol. Its IUPAC name is (2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one
PubChem CID167273369
Molecular FormulaC26H30F2N2O2
Molecular Weight440.53 g/mol
Exact Mass440.23
IUPAC Name(2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one
SMILESCN[C@@]1(c2cc(F)cc(C3CCC[C@](NC)(c4cccc(F)c4)C3=O)c2)CCCCC1=O
InChIInChI=1S/C26H30F2N2O2/c1-29-25(11-4-3-10-23(25)31)19-13-17(14-21(28)16-19)22-9-6-12-26(30-2,24(22)32)18-7-5-8-20(27)15-18/h5,7-8,13-16,22,29-30H,3-4,6,9-12H2,1-2H3/t22?,25-,26+/m1/s1
InChIKeyXJAZZZKRDHRFDW-DVSPJEKPSA-N
XLogP4.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one?
The IUPAC name of (2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one (CID 167273369) is (2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one.
What is the SMILES notation for (2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one?
The canonical SMILES for (2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one is CN[C@@]1(c2cc(F)cc(C3CCC[C@](NC)(c4cccc(F)c4)C3=O)c2)CCCCC1=O.
What is the InChIKey of (2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one?
The InChIKey is XJAZZZKRDHRFDW-DVSPJEKPSA-N. The full InChI is InChI=1S/C26H30F2N2O2/c1-29-25(11-4-3-10-23(25)31)19-13-17(14-21(28)16-19)22-9-6-12-26(30-2,24(22)32)18-7-5-8-20(27)15-18/h5,7-8,13-16,22,29-30H,3-4,6,9-12H2,1-2H3/t22?,25-,26+/m1/s1.
What are the key properties of (2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one?
(2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one has a molecular weight of 440.53 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[3-fluoro-5-[(1R)-1-(methylamino)-2-oxocyclohexyl]phenyl]-2-(3-fluorophenyl)-2-(methylamino)cyclohexan-1-one is sourced from PubChem (CID 167273369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).