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

C16H15F2N5O3 — CID 138544928

IUPAC(4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](c2ccc(C#N)c(-c3ncnn3C(F)F)c2)N1C(=O)O
InChIInChI=1S/C16H15F2N5O3/c1-16(2)22(15(24)25)12(7-26-16)9-3-4-10(6-19)11(5-9)13-20-8-21-23(13)14(17)18/h3-5,8,12,14H,7H2,1-2H3,(H,24,25)/t12-/m1/s1
InChIKeyQENADUAOGVMTRU-GFCCVEGCSA-N
MW363.32 g/mol
LogP3.00
Rot. Bonds3

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

(4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 138544928) has the molecular formula C16H15F2N5O3 and a molecular weight of 363.32 g/mol. Its IUPAC name is (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID138544928
Molecular FormulaC16H15F2N5O3
Molecular Weight363.32 g/mol
Exact Mass363.11
IUPAC Name(4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](c2ccc(C#N)c(-c3ncnn3C(F)F)c2)N1C(=O)O
InChIInChI=1S/C16H15F2N5O3/c1-16(2)22(15(24)25)12(7-26-16)9-3-4-10(6-19)11(5-9)13-20-8-21-23(13)14(17)18/h3-5,8,12,14H,7H2,1-2H3,(H,24,25)/t12-/m1/s1
InChIKeyQENADUAOGVMTRU-GFCCVEGCSA-N
XLogP3.00
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 138544928) is (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@H](c2ccc(C#N)c(-c3ncnn3C(F)F)c2)N1C(=O)O.
What is the InChIKey of (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is QENADUAOGVMTRU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15F2N5O3/c1-16(2)22(15(24)25)12(7-26-16)9-3-4-10(6-19)11(5-9)13-20-8-21-23(13)14(17)18/h3-5,8,12,14H,7H2,1-2H3,(H,24,25)/t12-/m1/s1.
What are the key properties of (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 363.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 138544928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).