(1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol

C24H31FN2O3 — CID 134990941

IUPAC(1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol
SMILESCN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C2=NC(C)(C)CO2)cc1CO
InChIInChI=1S/C24H31FN2O3/c1-23(2)16-30-22(26-23)17-6-11-21(18(14-17)15-28)24(29,12-5-13-27(3)4)19-7-9-20(25)10-8-19/h6-11,14,28-29H,5,12-13,15-16H2,1-4H3/t24-/m0/s1
InChIKeyUSLDERSYXJVADH-DEOSSOPVSA-N
MW414.52 g/mol
LogP3.45
Rot. Bonds8

About (1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol

(1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol (PubChem CID 134990941) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is (1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name(1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol
PubChem CID134990941
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name(1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol
SMILESCN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C2=NC(C)(C)CO2)cc1CO
InChIInChI=1S/C24H31FN2O3/c1-23(2)16-30-22(26-23)17-6-11-21(18(14-17)15-28)24(29,12-5-13-27(3)4)19-7-9-20(25)10-8-19/h6-11,14,28-29H,5,12-13,15-16H2,1-4H3/t24-/m0/s1
InChIKeyUSLDERSYXJVADH-DEOSSOPVSA-N
XLogP3.45
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of (1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol (CID 134990941) is (1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for (1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for (1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol is CN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C2=NC(C)(C)CO2)cc1CO.
What is the InChIKey of (1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is USLDERSYXJVADH-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-23(2)16-30-22(26-23)17-6-11-21(18(14-17)15-28)24(29,12-5-13-27(3)4)19-7-9-20(25)10-8-19/h6-11,14,28-29H,5,12-13,15-16H2,1-4H3/t24-/m0/s1.
What are the key properties of (1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol?
(1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 414.52 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(dimethylamino)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-(hydroxymethyl)phenyl]-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 134990941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).