5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide

C27H27F3N4O6S — CID 90383668

IUPAC5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide
SMILESCc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc(C(F)(F)F)cc1n2S(C)(=O)=O
InChIInChI=1S/C27H27F3N4O6S/c1-12-10-33(11-13(2)39-12)26(36)19-8-17(27(28,29)30)9-21-23(19)18-6-16(22-14(3)32-40-15(22)4)7-20(25(31)35)24(18)34(21)41(5,37)38/h6-9,12-13H,10-11H2,1-5H3,(H2,31,35)/t12-,13+
InChIKeyJXZBRWZBZBKXGW-BETUJISGSA-N
MW592.60 g/mol
LogP4.24
Rot. Bonds4

About 5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide

5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide (PubChem CID 90383668) has the molecular formula C27H27F3N4O6S and a molecular weight of 592.60 g/mol. Its IUPAC name is 5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide.

Molecular Properties

Compound Name5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide
PubChem CID90383668
Molecular FormulaC27H27F3N4O6S
Molecular Weight592.60 g/mol
Exact Mass592.16
IUPAC Name5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide
SMILESCc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc(C(F)(F)F)cc1n2S(C)(=O)=O
InChIInChI=1S/C27H27F3N4O6S/c1-12-10-33(11-13(2)39-12)26(36)19-8-17(27(28,29)30)9-21-23(19)18-6-16(22-14(3)32-40-15(22)4)7-20(25(31)35)24(18)34(21)41(5,37)38/h6-9,12-13H,10-11H2,1-5H3,(H2,31,35)/t12-,13+
InChIKeyJXZBRWZBZBKXGW-BETUJISGSA-N
XLogP4.24
TPSA137.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide?
The IUPAC name of 5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide (CID 90383668) is 5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide.
What is the SMILES notation for 5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide?
The canonical SMILES for 5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide is Cc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc(C(F)(F)F)cc1n2S(C)(=O)=O.
What is the InChIKey of 5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide?
The InChIKey is JXZBRWZBZBKXGW-BETUJISGSA-N. The full InChI is InChI=1S/C27H27F3N4O6S/c1-12-10-33(11-13(2)39-12)26(36)19-8-17(27(28,29)30)9-21-23(19)18-6-16(22-14(3)32-40-15(22)4)7-20(25(31)35)24(18)34(21)41(5,37)38/h6-9,12-13H,10-11H2,1-5H3,(H2,31,35)/t12-,13+.
What are the key properties of 5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide?
5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide has a molecular weight of 592.60 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9-methylsulfonyl-7-(trifluoromethyl)carbazole-1-carboxamide is sourced from PubChem (CID 90383668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).