(2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol

C24H25F2NO2 — CID 93164802

IUPAC(2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESO[C@H](COCc1ccccc1)CN(Cc1ccccc1)Cc1ccc(F)cc1F
InChIInChI=1S/C24H25F2NO2/c25-22-12-11-21(24(26)13-22)15-27(14-19-7-3-1-4-8-19)16-23(28)18-29-17-20-9-5-2-6-10-20/h1-13,23,28H,14-18H2/t23-/m0/s1
InChIKeyHVOBKDAERDGKGZ-QHCPKHFHSA-N
MW397.47 g/mol
LogP4.54
Rot. Bonds10

About (2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol

(2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 93164802) has the molecular formula C24H25F2NO2 and a molecular weight of 397.47 g/mol. Its IUPAC name is (2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID93164802
Molecular FormulaC24H25F2NO2
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESO[C@H](COCc1ccccc1)CN(Cc1ccccc1)Cc1ccc(F)cc1F
InChIInChI=1S/C24H25F2NO2/c25-22-12-11-21(24(26)13-22)15-27(14-19-7-3-1-4-8-19)16-23(28)18-29-17-20-9-5-2-6-10-20/h1-13,23,28H,14-18H2/t23-/m0/s1
InChIKeyHVOBKDAERDGKGZ-QHCPKHFHSA-N
XLogP4.54
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (CID 93164802) is (2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is O[C@H](COCc1ccccc1)CN(Cc1ccccc1)Cc1ccc(F)cc1F.
What is the InChIKey of (2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is HVOBKDAERDGKGZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25F2NO2/c25-22-12-11-21(24(26)13-22)15-27(14-19-7-3-1-4-8-19)16-23(28)18-29-17-20-9-5-2-6-10-20/h1-13,23,28H,14-18H2/t23-/m0/s1.
What are the key properties of (2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
(2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 397.47 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl-[(2,4-difluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93164802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).