(2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C21H24F2N4O2 — CID 67618094

IUPAC(2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N(CCO)Cc1ccccc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H24F2N4O2/c1-16(26(9-10-28)12-17-5-3-2-4-6-17)21(29,13-27-15-24-14-25-27)19-8-7-18(22)11-20(19)23/h2-8,11,14-16,28-29H,9-10,12-13H2,1H3/t16-,21-/m1/s1
InChIKeyPAOAMFVRNRZZFB-IIBYNOLFSA-N
MW402.45 g/mol
LogP2.33
Rot. Bonds9

About (2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67618094) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID67618094
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name(2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N(CCO)Cc1ccccc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H24F2N4O2/c1-16(26(9-10-28)12-17-5-3-2-4-6-17)21(29,13-27-15-24-14-25-27)19-8-7-18(22)11-20(19)23/h2-8,11,14-16,28-29H,9-10,12-13H2,1H3/t16-,21-/m1/s1
InChIKeyPAOAMFVRNRZZFB-IIBYNOLFSA-N
XLogP2.33
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-2-(2,4-difluorophenyl)-3-phenylmethoxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139974274
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511
(2R,3R)-2-(2,4-difluorophenyl)-3-[methyl-(1-phenylpiperidin-4-yl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53358493
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3R)-3-[[4-(4-chlorophenyl)phenyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 178109985
(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10812352
(2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol
CID 10744649
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 67618094) is (2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N(CCO)Cc1ccccc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is PAOAMFVRNRZZFB-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-16(26(9-10-28)12-17-5-3-2-4-6-17)21(29,13-27-15-24-14-25-27)19-8-7-18(22)11-20(19)23/h2-8,11,14-16,28-29H,9-10,12-13H2,1H3/t16-,21-/m1/s1.
What are the key properties of (2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 402.45 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67618094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).