19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

C35H38F3N3O6S — CID 71065029

About 19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (PubChem CID 71065029) has the molecular formula C35H38F3N3O6S and a molecular weight of 685.76 g/mol. Its IUPAC name is 19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

Molecular Properties

• Compound Name: 19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
• PubChem CID: 71065029
• Molecular Formula: C35H38F3N3O6S
• Molecular Weight: 685.76 g/mol
• Exact Mass: 685.24
• IUPAC Name: 19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
• SMILES: COc1ccc2c(c1)C1CC1(C(=O)N1C3CC[C@@H]1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(F)(F)F)cc21
• InChI: InChI=1S/C35H38F3N3O6S/c1-46-24-10-12-25-27(14-24)28-15-34(28,33(43)41-22-8-9-23(41)17-47-16-22)18-40-29-13-21(32(42)39-48(44,45)19-35(36,37)38)7-11-26(29)30(31(25)40)20-5-3-2-4-6-20/h7,10-14,20,22-23,28H,2-6,8-9,15-19H2,1H3,(H,39,42)/t22-,23?,28?,34?/m1/s1
• InChIKey: YRDMRAYNHKFCBA-ZBNNOPPKSA-N
• XLogP: 5.86
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.76
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The IUPAC name of 19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (CID 71065029) is 19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

What is the SMILES notation for 19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The canonical SMILES for 19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is COc1ccc2c(c1)C1CC1(C(=O)N1C3CC[C@@H]1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(F)(F)F)cc21.

What is the InChIKey of 19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The InChIKey is YRDMRAYNHKFCBA-ZBNNOPPKSA-N. The full InChI is InChI=1S/C35H38F3N3O6S/c1-46-24-10-12-25-27(14-24)28-15-34(28,33(43)41-22-8-9-23(41)17-47-16-22)18-40-29-13-21(32(42)39-48(44,45)19-35(36,37)38)7-11-26(29)30(31(25)40)20-5-3-2-4-6-20/h7,10-14,20,22-23,28H,2-6,8-9,15-19H2,1H3,(H,39,42)/t22-,23?,28?,34?/m1/s1.

What are the key properties of 19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide has a molecular weight of 685.76 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-5-methoxy-10-[(5R)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-(2,2,2-trifluoroethylsulfonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is sourced from PubChem (CID 71065029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).