benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one

C28H30F2N6O3S — CID 145187677

IUPACbenzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one
SMILESCc1nnn(C)c1-c1cnc2c3c(=O)[nH]cc(S(C)(=O)=O)c3n(CC3CCC(F)(F)CC3)c2c1.c1ccccc1
InChIInChI=1S/C22H24F2N6O3S.C6H6/c1-12-19(29(2)28-27-12)14-8-15-18(25-9-14)17-20(16(34(3,32)33)10-26-21(17)31)30(15)11-13-4-6-22(23,24)7-5-13;1-2-4-6-5-3-1/h8-10,13H,4-7,11H2,1-3H3,(H,26,31);1-6H
InChIKeyLKHDFJHBVOWCQJ-UHFFFAOYSA-N
MW568.65 g/mol
LogP4.90
Rot. Bonds4

About benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one

benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one (PubChem CID 145187677) has the molecular formula C28H30F2N6O3S and a molecular weight of 568.65 g/mol. Its IUPAC name is benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one.

Molecular Properties

Compound Namebenzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one
PubChem CID145187677
Molecular FormulaC28H30F2N6O3S
Molecular Weight568.65 g/mol
Exact Mass568.21
IUPAC Namebenzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one
SMILESCc1nnn(C)c1-c1cnc2c3c(=O)[nH]cc(S(C)(=O)=O)c3n(CC3CCC(F)(F)CC3)c2c1.c1ccccc1
InChIInChI=1S/C22H24F2N6O3S.C6H6/c1-12-19(29(2)28-27-12)14-8-15-18(25-9-14)17-20(16(34(3,32)33)10-26-21(17)31)30(15)11-13-4-6-22(23,24)7-5-13;1-2-4-6-5-3-1/h8-10,13H,4-7,11H2,1-3H3,(H,26,31);1-6H
InChIKeyLKHDFJHBVOWCQJ-UHFFFAOYSA-N
XLogP4.90
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one?
The IUPAC name of benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one (CID 145187677) is benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one.
What is the SMILES notation for benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one?
The canonical SMILES for benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one is Cc1nnn(C)c1-c1cnc2c3c(=O)[nH]cc(S(C)(=O)=O)c3n(CC3CCC(F)(F)CC3)c2c1.c1ccccc1.
What is the InChIKey of benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one?
The InChIKey is LKHDFJHBVOWCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O3S.C6H6/c1-12-19(29(2)28-27-12)14-8-15-18(25-9-14)17-20(16(34(3,32)33)10-26-21(17)31)30(15)11-13-4-6-22(23,24)7-5-13;1-2-4-6-5-3-1/h8-10,13H,4-7,11H2,1-3H3,(H,26,31);1-6H.
What are the key properties of benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one?
benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one has a molecular weight of 568.65 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one is sourced from PubChem (CID 145187677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).