(2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol

C17H22F2N4O3 — CID 11793368

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N(C)CC1OCCO1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2N4O3/c1-12(22(2)8-16-25-5-6-26-16)17(24,9-23-11-20-10-21-23)14-4-3-13(18)7-15(14)19/h3-4,7,10-12,16,24H,5-6,8-9H2,1-2H3/t12-,17-/m1/s1
InChIKeyAITGVFBRRSSNTI-SJKOYZFVSA-N
MW368.38 g/mol
LogP1.14
Rot. Bonds7

About (2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 11793368) has the molecular formula C17H22F2N4O3 and a molecular weight of 368.38 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID11793368
Molecular FormulaC17H22F2N4O3
Molecular Weight368.38 g/mol
Exact Mass368.17
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N(C)CC1OCCO1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2N4O3/c1-12(22(2)8-16-25-5-6-26-16)17(24,9-23-11-20-10-21-23)14-4-3-13(18)7-15(14)19/h3-4,7,10-12,16,24H,5-6,8-9H2,1-2H3/t12-,17-/m1/s1
InChIKeyAITGVFBRRSSNTI-SJKOYZFVSA-N
XLogP1.14
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
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
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(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)-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)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53358382
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 11793368) is (2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N(C)CC1OCCO1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is AITGVFBRRSSNTI-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H22F2N4O3/c1-12(22(2)8-16-25-5-6-26-16)17(24,9-23-11-20-10-21-23)14-4-3-13(18)7-15(14)19/h3-4,7,10-12,16,24H,5-6,8-9H2,1-2H3/t12-,17-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 368.38 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 11793368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).