19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C34H37F3N2O4 — CID 24738702

About 19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 24738702) has the molecular formula C34H37F3N2O4 and a molecular weight of 594.67 g/mol. Its IUPAC name is 19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

• Compound Name: 19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
• PubChem CID: 24738702
• Molecular Formula: C34H37F3N2O4
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.27
• IUPAC Name: 19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
• SMILES: C[C@@H]1CN(C(=O)C23CC2c2c(CC(F)(F)F)cccc2-c2c(C4CCCCC4)c4ccc(C(=O)O)cc4n2C3)C[C@H](C)O1
• InChI: InChI=1S/C34H37F3N2O4/c1-19-16-38(17-20(2)43-19)32(42)33-15-26(33)28-23(14-34(35,36)37)9-6-10-25(28)30-29(21-7-4-3-5-8-21)24-12-11-22(31(40)41)13-27(24)39(30)18-33/h6,9-13,19-21,26H,3-5,7-8,14-18H2,1-2H3,(H,40,41)/t19-,20+,26?,33?
• InChIKey: IUNSMMRGBQVZEN-HAVNFWAHSA-N
• XLogP: 7.28
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?

The IUPAC name of 19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 24738702) is 19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

What is the SMILES notation for 19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?

The canonical SMILES for 19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is C[C@@H]1CN(C(=O)C23CC2c2c(CC(F)(F)F)cccc2-c2c(C4CCCCC4)c4ccc(C(=O)O)cc4n2C3)C[C@H](C)O1.

What is the InChIKey of 19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?

The InChIKey is IUNSMMRGBQVZEN-HAVNFWAHSA-N. The full InChI is InChI=1S/C34H37F3N2O4/c1-19-16-38(17-20(2)43-19)32(42)33-15-26(33)28-23(14-34(35,36)37)9-6-10-25(28)30-29(21-7-4-3-5-8-21)24-12-11-22(31(40)41)13-27(24)39(30)18-33/h6,9-13,19-21,26H,3-5,7-8,14-18H2,1-2H3,(H,40,41)/t19-,20+,26?,33?.

What are the key properties of 19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?

19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 594.67 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(2,2,2-trifluoroethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 24738702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).