(2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol

C22H26F5NO — CID 123993428

IUPAC(2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
SMILESCC(C)C[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H26F5NO/c1-14(2)6-17(7-16-9-19(23)11-20(24)10-16)21(29)13-28-12-15-4-3-5-18(8-15)22(25,26)27/h3-5,8-11,14,17,21,28-29H,6-7,12-13H2,1-2H3/t17-,21-/m0/s1
InChIKeyJCMJUNFRGKQOOF-UWJYYQICSA-N
MW415.45 g/mol
LogP5.34
Rot. Bonds9

About (2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol

(2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol (PubChem CID 123993428) has the molecular formula C22H26F5NO and a molecular weight of 415.45 g/mol. Its IUPAC name is (2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
PubChem CID123993428
Molecular FormulaC22H26F5NO
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name(2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
SMILESCC(C)C[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H26F5NO/c1-14(2)6-17(7-16-9-19(23)11-20(24)10-16)21(29)13-28-12-15-4-3-5-18(8-15)22(25,26)27/h3-5,8-11,14,17,21,28-29H,6-7,12-13H2,1-2H3/t17-,21-/m0/s1
InChIKeyJCMJUNFRGKQOOF-UWJYYQICSA-N
XLogP5.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123280578
tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
CID 69360361
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 68610204
1-[(3-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 103631776
1-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]ethanol
CID 134033677
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 58802590
(2S)-1-amino-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 70832697
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487288
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile
CID 43242659
2,2-diethoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 78910480
6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 87514228
4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 66089921

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol?
The IUPAC name of (2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol (CID 123993428) is (2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol.
What is the SMILES notation for (2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol?
The canonical SMILES for (2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol is CC(C)C[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol?
The InChIKey is JCMJUNFRGKQOOF-UWJYYQICSA-N. The full InChI is InChI=1S/C22H26F5NO/c1-14(2)6-17(7-16-9-19(23)11-20(24)10-16)21(29)13-28-12-15-4-3-5-18(8-15)22(25,26)27/h3-5,8-11,14,17,21,28-29H,6-7,12-13H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of (2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol?
(2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol has a molecular weight of 415.45 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol is sourced from PubChem (CID 123993428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).