4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol

C24H25F2NO2S — CID 59599405

IUPAC4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol
SMILESOCc1ccccc1Sc1ccccc1CNCC(O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C24H25F2NO2S/c25-20-11-17(12-21(26)13-20)9-10-22(29)15-27-14-18-5-1-3-7-23(18)30-24-8-4-2-6-19(24)16-28/h1-8,11-13,22,27-29H,9-10,14-16H2
InChIKeyPVJINRVJWQXNMZ-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.69
Rot. Bonds10

About 4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol

4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol (PubChem CID 59599405) has the molecular formula C24H25F2NO2S and a molecular weight of 429.53 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol
PubChem CID59599405
Molecular FormulaC24H25F2NO2S
Molecular Weight429.53 g/mol
Exact Mass429.16
IUPAC Name4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol
SMILESOCc1ccccc1Sc1ccccc1CNCC(O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C24H25F2NO2S/c25-20-11-17(12-21(26)13-20)9-10-22(29)15-27-14-18-5-1-3-7-23(18)30-24-8-4-2-6-19(24)16-28/h1-8,11-13,22,27-29H,9-10,14-16H2
InChIKeyPVJINRVJWQXNMZ-UHFFFAOYSA-N
XLogP4.69
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol (CID 59599405) is 4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol is OCc1ccccc1Sc1ccccc1CNCC(O)CCc1cc(F)cc(F)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol?
The InChIKey is PVJINRVJWQXNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO2S/c25-20-11-17(12-21(26)13-20)9-10-22(29)15-27-14-18-5-1-3-7-23(18)30-24-8-4-2-6-19(24)16-28/h1-8,11-13,22,27-29H,9-10,14-16H2.
What are the key properties of 4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol?
4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol has a molecular weight of 429.53 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]butan-2-ol is sourced from PubChem (CID 59599405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).