tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H28F3N3O3S — CID 91190757

IUPACtert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C[C@@H](Sc2cc(C(F)(F)F)ccc2C#N)c2cccnc2)COC1(C)C
InChIInChI=1S/C25H28F3N3O3S/c1-23(2,3)34-22(32)31-19(15-33-24(31,4)5)12-21(17-7-6-10-30-14-17)35-20-11-18(25(26,27)28)9-8-16(20)13-29/h6-11,14,19,21H,12,15H2,1-5H3/t19-,21+/m0/s1
InChIKeyNDZLGOJTJMOLHF-PZJWPPBQSA-N
MW507.58 g/mol
LogP6.57
Rot. Bonds5

About tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 91190757) has the molecular formula C25H28F3N3O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID91190757
Molecular FormulaC25H28F3N3O3S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Nametert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C[C@@H](Sc2cc(C(F)(F)F)ccc2C#N)c2cccnc2)COC1(C)C
InChIInChI=1S/C25H28F3N3O3S/c1-23(2,3)34-22(32)31-19(15-33-24(31,4)5)12-21(17-7-6-10-30-14-17)35-20-11-18(25(26,27)28)9-8-16(20)13-29/h6-11,14,19,21H,12,15H2,1-5H3/t19-,21+/m0/s1
InChIKeyNDZLGOJTJMOLHF-PZJWPPBQSA-N
XLogP6.57
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 91190757) is tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](C[C@@H](Sc2cc(C(F)(F)F)ccc2C#N)c2cccnc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NDZLGOJTJMOLHF-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H28F3N3O3S/c1-23(2,3)34-22(32)31-19(15-33-24(31,4)5)12-21(17-7-6-10-30-14-17)35-20-11-18(25(26,27)28)9-8-16(20)13-29/h6-11,14,19,21H,12,15H2,1-5H3/t19-,21+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 507.58 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(2R)-2-[2-cyano-5-(trifluoromethyl)phenyl]sulfanyl-2-pyridin-3-ylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 91190757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).