[(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

C21H17F5N4O2 — CID 10434000

IUPAC[(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESC[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)CO[C@@]1(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H17F5N4O2/c1-13-20(9-29-11-27-10-28-29,17-7-6-16(22)8-18(17)23)32-12-30(13)19(31)14-2-4-15(5-3-14)21(24,25)26/h2-8,10-11,13H,9,12H2,1H3/t13-,20-/m1/s1
InChIKeyKMVBFZQAKGZIMA-ZUOKHONESA-N
MW452.38 g/mol
LogP3.99
Rot. Bonds4

About [(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

[(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 10434000) has the molecular formula C21H17F5N4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is [(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID10434000
Molecular FormulaC21H17F5N4O2
Molecular Weight452.38 g/mol
Exact Mass452.13
IUPAC Name[(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESC[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)CO[C@@]1(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H17F5N4O2/c1-13-20(9-29-11-27-10-28-29,17-7-6-16(22)8-18(17)23)32-12-30(13)19(31)14-2-4-15(5-3-14)21(24,25)26/h2-8,10-11,13H,9,12H2,1H3/t13-,20-/m1/s1
InChIKeyKMVBFZQAKGZIMA-ZUOKHONESA-N
XLogP3.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 10434000) is [(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)CO[C@@]1(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of [(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is KMVBFZQAKGZIMA-ZUOKHONESA-N. The full InChI is InChI=1S/C21H17F5N4O2/c1-13-20(9-29-11-27-10-28-29,17-7-6-16(22)8-18(17)23)32-12-30(13)19(31)14-2-4-15(5-3-14)21(24,25)26/h2-8,10-11,13H,9,12H2,1H3/t13-,20-/m1/s1.
What are the key properties of [(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 452.38 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 10434000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).