(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol

C29H27F2IN2O — CID 89347708

IUPAC(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol
SMILESO[C@H](c1cc(CI)ccn1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H27F2IN2O/c30-25-13-24(14-26(31)17-25)16-28(29(35)27-15-23(18-32)11-12-33-27)34(19-21-7-3-1-4-8-21)20-22-9-5-2-6-10-22/h1-15,17,28-29,35H,16,18-20H2/t28-,29+/m0/s1
InChIKeyKMSNFIBISSWJHY-URLMMPGGSA-N
MW584.45 g/mol
LogP6.64
Rot. Bonds10

About (1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol

(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol (PubChem CID 89347708) has the molecular formula C29H27F2IN2O and a molecular weight of 584.45 g/mol. Its IUPAC name is (1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol
PubChem CID89347708
Molecular FormulaC29H27F2IN2O
Molecular Weight584.45 g/mol
Exact Mass584.11
IUPAC Name(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol
SMILESO[C@H](c1cc(CI)ccn1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H27F2IN2O/c30-25-13-24(14-26(31)17-25)16-28(29(35)27-15-23(18-32)11-12-33-27)34(19-21-7-3-1-4-8-21)20-22-9-5-2-6-10-22/h1-15,17,28-29,35H,16,18-20H2/t28-,29+/m0/s1
InChIKeyKMSNFIBISSWJHY-URLMMPGGSA-N
XLogP6.64
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.45
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol?
The IUPAC name of (1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol (CID 89347708) is (1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol.
What is the SMILES notation for (1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol?
The canonical SMILES for (1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol is O[C@H](c1cc(CI)ccn1)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol?
The InChIKey is KMSNFIBISSWJHY-URLMMPGGSA-N. The full InChI is InChI=1S/C29H27F2IN2O/c30-25-13-24(14-26(31)17-25)16-28(29(35)27-15-23(18-32)11-12-33-27)34(19-21-7-3-1-4-8-21)20-22-9-5-2-6-10-22/h1-15,17,28-29,35H,16,18-20H2/t28-,29+/m0/s1.
What are the key properties of (1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol?
(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol has a molecular weight of 584.45 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-[4-(iodomethyl)-2-pyridinyl]propan-1-ol is sourced from PubChem (CID 89347708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).