6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole

C22H22F3N3O4S — CID 89466823

IUPAC6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole
SMILESCc1nc2ccc(O[C@H]3CC[C@H]4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CN43)cc2o1
InChIInChI=1S/C22H22F3N3O4S/c1-14-26-19-7-6-17(12-20(19)31-14)32-21-8-5-16-9-10-27(13-28(16)21)33(29,30)18-4-2-3-15(11-18)22(23,24)25/h2-4,6-7,11-12,16,21H,5,8-10,13H2,1H3/t16-,21-/m0/s1
InChIKeyLJYYGQLILQIGKK-KKSFZXQISA-N
MW481.50 g/mol
LogP4.38
Rot. Bonds4

About 6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole

6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole (PubChem CID 89466823) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is 6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole
PubChem CID89466823
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole
SMILESCc1nc2ccc(O[C@H]3CC[C@H]4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CN43)cc2o1
InChIInChI=1S/C22H22F3N3O4S/c1-14-26-19-7-6-17(12-20(19)31-14)32-21-8-5-16-9-10-27(13-28(16)21)33(29,30)18-4-2-3-15(11-18)22(23,24)25/h2-4,6-7,11-12,16,21H,5,8-10,13H2,1H3/t16-,21-/m0/s1
InChIKeyLJYYGQLILQIGKK-KKSFZXQISA-N
XLogP4.38
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole?
The IUPAC name of 6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole (CID 89466823) is 6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole?
The canonical SMILES for 6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole is Cc1nc2ccc(O[C@H]3CC[C@H]4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CN43)cc2o1.
What is the InChIKey of 6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole?
The InChIKey is LJYYGQLILQIGKK-KKSFZXQISA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-14-26-19-7-6-17(12-20(19)31-14)32-21-8-5-16-9-10-27(13-28(16)21)33(29,30)18-4-2-3-15(11-18)22(23,24)25/h2-4,6-7,11-12,16,21H,5,8-10,13H2,1H3/t16-,21-/m0/s1.
What are the key properties of 6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole?
6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole has a molecular weight of 481.50 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4aS,7S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]oxy]-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 89466823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).