(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol

C25H32F2N2O3 — CID 59423712

IUPAC(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol
SMILESC=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(OCCC)ccc21
InChIInChI=1S/C25H32F2N2O3/c1-3-7-31-19-5-6-20-21(13-19)23(14-25(20)32-8-4-2)29-15-24(30)22(28)11-16-9-17(26)12-18(27)10-16/h4-6,9-10,12-13,22-25,29-30H,2-3,7-8,11,14-15,28H2,1H3/t22-,23-,24+,25+/m0/s1
InChIKeyHWZCLKOPQHVACK-CXSMSNRLSA-N
MW446.54 g/mol
LogP3.96
Rot. Bonds12

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol (PubChem CID 59423712) has the molecular formula C25H32F2N2O3 and a molecular weight of 446.54 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol
PubChem CID59423712
Molecular FormulaC25H32F2N2O3
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol
SMILESC=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(OCCC)ccc21
InChIInChI=1S/C25H32F2N2O3/c1-3-7-31-19-5-6-20-21(13-19)23(14-25(20)32-8-4-2)29-15-24(30)22(28)11-16-9-17(26)12-18(27)10-16/h4-6,9-10,12-13,22-25,29-30H,2-3,7-8,11,14-15,28H2,1H3/t22-,23-,24+,25+/m0/s1
InChIKeyHWZCLKOPQHVACK-CXSMSNRLSA-N
XLogP3.96
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol (CID 59423712) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol is C=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(OCCC)ccc21.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol?
The InChIKey is HWZCLKOPQHVACK-CXSMSNRLSA-N. The full InChI is InChI=1S/C25H32F2N2O3/c1-3-7-31-19-5-6-20-21(13-19)23(14-25(20)32-8-4-2)29-15-24(30)22(28)11-16-9-17(26)12-18(27)10-16/h4-6,9-10,12-13,22-25,29-30H,2-3,7-8,11,14-15,28H2,1H3/t22-,23-,24+,25+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol has a molecular weight of 446.54 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1S,3R)-3-prop-2-enoxy-6-propoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-ol is sourced from PubChem (CID 59423712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).