(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol

C23H21F5N2O — CID 142662278

IUPAC(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(-c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C23H21F5N2O/c24-16-7-14(8-17(25)10-16)9-20(29)21(31)12-30-11-13-2-1-3-15(6-13)18-4-5-19(26)23(28)22(18)27/h1-8,10,20-21,30-31H,9,11-12,29H2/t20-,21+/m0/s1
InChIKeyDXOZPBPDWIZAPP-LEWJYISDSA-N
MW436.42 g/mol
LogP4.07
Rot. Bonds8

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol (PubChem CID 142662278) has the molecular formula C23H21F5N2O and a molecular weight of 436.42 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol
PubChem CID142662278
Molecular FormulaC23H21F5N2O
Molecular Weight436.42 g/mol
Exact Mass436.16
IUPAC Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(-c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C23H21F5N2O/c24-16-7-14(8-17(25)10-16)9-20(29)21(31)12-30-11-13-2-1-3-15(6-13)18-4-5-19(26)23(28)22(18)27/h1-8,10,20-21,30-31H,9,11-12,29H2/t20-,21+/m0/s1
InChIKeyDXOZPBPDWIZAPP-LEWJYISDSA-N
XLogP4.07
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487288
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487215
N-[[3-(2,3,4-trifluorophenyl)phenyl]methyl]ethanamine
CID 62963734
(2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol
CID 69361428
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
N-[[3-(2,3-difluorophenyl)phenyl]methyl]ethanamine
CID 63989003
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(pyrazin-2-ylmethylamino)butan-2-ol
CID 68609463
N-[[3-(2,3-difluoro-4-methylphenyl)phenyl]methyl]ethanamine
CID 107514099
4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine
CID 141091432

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol (CID 142662278) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol is N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(-c2ccc(F)c(F)c2F)c1.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol?
The InChIKey is DXOZPBPDWIZAPP-LEWJYISDSA-N. The full InChI is InChI=1S/C23H21F5N2O/c24-16-7-14(8-17(25)10-16)9-20(29)21(31)12-30-11-13-2-1-3-15(6-13)18-4-5-19(26)23(28)22(18)27/h1-8,10,20-21,30-31H,9,11-12,29H2/t20-,21+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol has a molecular weight of 436.42 g/mol, XLogP of 4.07, 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-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol is sourced from PubChem (CID 142662278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).