19-cyclohexyl-5-methoxy-10-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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

C37H42F3N3O6S — CID 25025996

IUPAC19-cyclohexyl-5-methoxy-10-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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
SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1C3CCCC1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc21
InChIInChI=1S/C37H42F3N3O6S/c1-48-26-11-13-27-29(17-26)30-18-36(30,35(45)43-24-8-5-9-25(43)20-49-19-24)21-42-31-16-23(34(44)41-50(46,47)15-14-37(38,39)40)10-12-28(31)32(33(27)42)22-6-3-2-4-7-22/h10-13,16-17,22,24-25,30H,2-9,14-15,18-21H2,1H3,(H,41,44)
InChIKeyXMUDCXPXMCGQSW-UHFFFAOYSA-N
MW713.82 g/mol
LogP6.64
Rot. Bonds7

About 19-cyclohexyl-5-methoxy-10-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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 25025996) has the molecular formula C37H42F3N3O6S and a molecular weight of 713.82 g/mol. Its IUPAC name is 19-cyclohexyl-5-methoxy-10-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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 Name19-cyclohexyl-5-methoxy-10-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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 CID25025996
Molecular FormulaC37H42F3N3O6S
Molecular Weight713.82 g/mol
Exact Mass713.27
IUPAC Name19-cyclohexyl-5-methoxy-10-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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
SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1C3CCCC1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc21
InChIInChI=1S/C37H42F3N3O6S/c1-48-26-11-13-27-29(17-26)30-18-36(30,35(45)43-24-8-5-9-25(43)20-49-19-24)21-42-31-16-23(34(44)41-50(46,47)15-14-37(38,39)40)10-12-28(31)32(33(27)42)22-6-3-2-4-7-22/h10-13,16-17,22,24-25,30H,2-9,14-15,18-21H2,1H3,(H,41,44)
InChIKeyXMUDCXPXMCGQSW-UHFFFAOYSA-N
XLogP6.64
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.82
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 19-cyclohexyl-5-methoxy-10-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-5-methoxy-10-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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 25025996) is 19-cyclohexyl-5-methoxy-10-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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)N1C3CCCC1COC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc21.
What is the InChIKey of 19-cyclohexyl-5-methoxy-10-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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 XMUDCXPXMCGQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N3O6S/c1-48-26-11-13-27-29(17-26)30-18-36(30,35(45)43-24-8-5-9-25(43)20-49-19-24)21-42-31-16-23(34(44)41-50(46,47)15-14-37(38,39)40)10-12-28(31)32(33(27)42)22-6-3-2-4-7-22/h10-13,16-17,22,24-25,30H,2-9,14-15,18-21H2,1H3,(H,41,44).
What are the key properties of 19-cyclohexyl-5-methoxy-10-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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 713.82 g/mol, XLogP of 6.64, 7 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-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-N-(3,3,3-trifluoropropylsulfonyl)-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 25025996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).