(4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine

C23H31F3N2OS — CID 150570168

IUPAC(4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine
SMILESCC(C)CC(C)c1ncc(-c2ccc([C@H]3OC(C)(C)N(CC(F)F)[C@@H]3CF)cc2)s1
InChIInChI=1S/C23H31F3N2OS/c1-14(2)10-15(3)22-27-12-19(30-22)16-6-8-17(9-7-16)21-18(11-24)28(13-20(25)26)23(4,5)29-21/h6-9,12,14-15,18,20-21H,10-11,13H2,1-5H3/t15?,18-,21-/m1/s1
InChIKeyILRHLVVLLYGQNK-DOSTUVGRSA-N
MW440.58 g/mol
LogP6.67
Rot. Bonds8

About (4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine

(4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine (PubChem CID 150570168) has the molecular formula C23H31F3N2OS and a molecular weight of 440.58 g/mol. Its IUPAC name is (4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine.

Molecular Properties

Compound Name(4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine
PubChem CID150570168
Molecular FormulaC23H31F3N2OS
Molecular Weight440.58 g/mol
Exact Mass440.21
IUPAC Name(4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine
SMILESCC(C)CC(C)c1ncc(-c2ccc([C@H]3OC(C)(C)N(CC(F)F)[C@@H]3CF)cc2)s1
InChIInChI=1S/C23H31F3N2OS/c1-14(2)10-15(3)22-27-12-19(30-22)16-6-8-17(9-7-16)21-18(11-24)28(13-20(25)26)23(4,5)29-21/h6-9,12,14-15,18,20-21H,10-11,13H2,1-5H3/t15?,18-,21-/m1/s1
InChIKeyILRHLVVLLYGQNK-DOSTUVGRSA-N
XLogP6.67
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine?
The IUPAC name of (4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine (CID 150570168) is (4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine.
What is the SMILES notation for (4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine?
The canonical SMILES for (4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine is CC(C)CC(C)c1ncc(-c2ccc([C@H]3OC(C)(C)N(CC(F)F)[C@@H]3CF)cc2)s1.
What is the InChIKey of (4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine?
The InChIKey is ILRHLVVLLYGQNK-DOSTUVGRSA-N. The full InChI is InChI=1S/C23H31F3N2OS/c1-14(2)10-15(3)22-27-12-19(30-22)16-6-8-17(9-7-16)21-18(11-24)28(13-20(25)26)23(4,5)29-21/h6-9,12,14-15,18,20-21H,10-11,13H2,1-5H3/t15?,18-,21-/m1/s1.
What are the key properties of (4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine?
(4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine has a molecular weight of 440.58 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(2,2-difluoroethyl)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[2-(4-methylpentan-2-yl)-1,3-thiazol-5-yl]phenyl]-1,3-oxazolidine is sourced from PubChem (CID 150570168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).