(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride

C20H28Cl2F2N2O — CID 57487288

IUPAC(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Cl.Cl
InChIInChI=1S/C20H26F2N2O.2ClH/c1-13(2)16-5-3-4-14(6-16)11-24-12-20(25)19(23)9-15-7-17(21)10-18(22)8-15;;/h3-8,10,13,19-20,24-25H,9,11-12,23H2,1-2H3;2*1H/t19-,20+;;/m0../s1
InChIKeyFEOHHUFTCSZOBY-HUQPAIQZSA-N
MW421.36 g/mol
LogP3.95
Rot. Bonds8

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride (PubChem CID 57487288) has the molecular formula C20H28Cl2F2N2O and a molecular weight of 421.36 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride
PubChem CID57487288
Molecular FormulaC20H28Cl2F2N2O
Molecular Weight421.36 g/mol
Exact Mass420.15
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride
SMILESCC(C)c1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Cl.Cl
InChIInChI=1S/C20H26F2N2O.2ClH/c1-13(2)16-5-3-4-14(6-16)11-24-12-20(25)19(23)9-15-7-17(21)10-18(22)8-15;;/h3-8,10,13,19-20,24-25H,9,11-12,23H2,1-2H3;2*1H/t19-,20+;;/m0../s1
InChIKeyFEOHHUFTCSZOBY-HUQPAIQZSA-N
XLogP3.95
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487215
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol
CID 142662278
1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol
CID 142673140
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(1R)-1-phenylpropyl]amino]butan-2-ol
CID 68608905
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 10031386
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
3-[[butyl(methyl)amino]methyl]-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-methylbenzamide
CID 21084915
(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608839
1-[(3,5-difluorophenyl)methylamino]-3-methylbutan-2-ol
CID 109481996
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
(2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123993428

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride (CID 57487288) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride is CC(C)c1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Cl.Cl.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride?
The InChIKey is FEOHHUFTCSZOBY-HUQPAIQZSA-N. The full InChI is InChI=1S/C20H26F2N2O.2ClH/c1-13(2)16-5-3-4-14(6-16)11-24-12-20(25)19(23)9-15-7-17(21)10-18(22)8-15;;/h3-8,10,13,19-20,24-25H,9,11-12,23H2,1-2H3;2*1H/t19-,20+;;/m0../s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride has a molecular weight of 421.36 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride is sourced from PubChem (CID 57487288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).