4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one

C26H33F2NO2 — CID 70333093

IUPAC4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
SMILESCC(C)(C)c1cccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCC(=O)CC2)c1
InChIInChI=1S/C26H33F2NO2/c1-25(2,3)19-5-4-6-20(15-19)26(11-9-23(30)10-12-26)29-17-24(31)8-7-18-13-21(27)16-22(28)14-18/h4-6,13-16,24,29,31H,7-12,17H2,1-3H3/t24-/m0/s1
InChIKeyHATFPNGFPNREOZ-DEOSSOPVSA-N
MW429.55 g/mol
LogP5.18
Rot. Bonds7

About 4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one

4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one (PubChem CID 70333093) has the molecular formula C26H33F2NO2 and a molecular weight of 429.55 g/mol. Its IUPAC name is 4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
PubChem CID70333093
Molecular FormulaC26H33F2NO2
Molecular Weight429.55 g/mol
Exact Mass429.25
IUPAC Name4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
SMILESCC(C)(C)c1cccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCC(=O)CC2)c1
InChIInChI=1S/C26H33F2NO2/c1-25(2,3)19-5-4-6-20(15-19)26(11-9-23(30)10-12-26)29-17-24(31)8-7-18-13-21(27)16-22(28)14-18/h4-6,13-16,24,29,31H,7-12,17H2,1-3H3/t24-/m0/s1
InChIKeyHATFPNGFPNREOZ-DEOSSOPVSA-N
XLogP5.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one?
The IUPAC name of 4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one (CID 70333093) is 4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one.
What is the SMILES notation for 4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one?
The canonical SMILES for 4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one is CC(C)(C)c1cccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCC(=O)CC2)c1.
What is the InChIKey of 4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one?
The InChIKey is HATFPNGFPNREOZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33F2NO2/c1-25(2,3)19-5-4-6-20(15-19)26(11-9-23(30)10-12-26)29-17-24(31)8-7-18-13-21(27)16-22(28)14-18/h4-6,13-16,24,29,31H,7-12,17H2,1-3H3/t24-/m0/s1.
What are the key properties of 4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one?
4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one has a molecular weight of 429.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one is sourced from PubChem (CID 70333093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).