(4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C15H15ClF2N4O3 — CID 138544955

IUPAC(4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](c2ccc(Cl)c(-n3ncnc3C(F)F)c2)N1C(=O)O
InChIInChI=1S/C15H15ClF2N4O3/c1-15(2)21(14(23)24)11(6-25-15)8-3-4-9(16)10(5-8)22-13(12(17)18)19-7-20-22/h3-5,7,11-12H,6H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyCCRGSKWFAUAEDS-LLVKDONJSA-N
MW372.76 g/mol
LogP3.65
Rot. Bonds3

About (4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 138544955) has the molecular formula C15H15ClF2N4O3 and a molecular weight of 372.76 g/mol. Its IUPAC name is (4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID138544955
Molecular FormulaC15H15ClF2N4O3
Molecular Weight372.76 g/mol
Exact Mass372.08
IUPAC Name(4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](c2ccc(Cl)c(-n3ncnc3C(F)F)c2)N1C(=O)O
InChIInChI=1S/C15H15ClF2N4O3/c1-15(2)21(14(23)24)11(6-25-15)8-3-4-9(16)10(5-8)22-13(12(17)18)19-7-20-22/h3-5,7,11-12H,6H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyCCRGSKWFAUAEDS-LLVKDONJSA-N
XLogP3.65
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 138544880
[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 138544881
(4S)-4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544917
[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544943
[1-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544946
4-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544956
(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
CID 138544960
2-Amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
CID 138544962
(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol
CID 138545099
2-Amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol
CID 138545101
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
CID 138545146
[2-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
CID 138545147

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 138544955) is (4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@H](c2ccc(Cl)c(-n3ncnc3C(F)F)c2)N1C(=O)O.
What is the InChIKey of (4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is CCRGSKWFAUAEDS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15ClF2N4O3/c1-15(2)21(14(23)24)11(6-25-15)8-3-4-9(16)10(5-8)22-13(12(17)18)19-7-20-22/h3-5,7,11-12H,6H2,1-2H3,(H,23,24)/t11-/m1/s1.
What are the key properties of (4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 372.76 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 138544955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).