8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C62H68F4N12O6S2 — CID 161481958

IUPAC8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(OC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C31H34F2N6O3S/c2*1-18(2)42-30-25-26-23(15-22(16-34-26)27-19(3)36-37-38(27)4)39(29(25)24(17-35-30)43(5,40)41)28(20-9-7-6-8-10-20)21-11-13-31(32,33)14-12-21/h2*6-10,15-18,21,28H,11-14H2,1-5H3
InChIKeyWEMCYLYFSZMIPK-UHFFFAOYSA-N
MW1217.43 g/mol
LogP12.59
Rot. Bonds14

About 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 161481958) has the molecular formula C62H68F4N12O6S2 and a molecular weight of 1217.43 g/mol. Its IUPAC name is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID161481958
Molecular FormulaC62H68F4N12O6S2
Molecular Weight1217.43 g/mol
Exact Mass1216.48
IUPAC Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(OC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C31H34F2N6O3S/c2*1-18(2)42-30-25-26-23(15-22(16-34-26)27-19(3)36-37-38(27)4)39(29(25)24(17-35-30)43(5,40)41)28(20-9-7-6-8-10-20)21-11-13-31(32,33)14-12-21/h2*6-10,15-18,21,28H,11-14H2,1-5H3
InChIKeyWEMCYLYFSZMIPK-UHFFFAOYSA-N
XLogP12.59
TPSA209.58 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.43
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

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US9725449, Example 77
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US9725449, Example 78
CID 138403641

Frequently Asked Questions

What is the IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 161481958) is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3c(OC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3c(OC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is WEMCYLYFSZMIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H34F2N6O3S/c2*1-18(2)42-30-25-26-23(15-22(16-34-26)27-19(3)36-37-38(27)4)39(29(25)24(17-35-30)43(5,40)41)28(20-9-7-6-8-10-20)21-11-13-31(32,33)14-12-21/h2*6-10,15-18,21,28H,11-14H2,1-5H3.
What are the key properties of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1217.43 g/mol, XLogP of 12.59, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 161481958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).