N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine

C31H36F2N8 — CID 122686358

IUPACN'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2n1
InChIInChI=1S/C31H36F2N8/c1-20-28(40(4)38-37-20)23-18-25-27(35-19-23)24-10-11-26(39(3)17-16-34-2)36-30(24)41(25)29(21-8-6-5-7-9-21)22-12-14-31(32,33)15-13-22/h5-11,18-19,22,29,34H,12-17H2,1-4H3
InChIKeyJBQBRRDYJJJHBM-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.76
Rot. Bonds8

About N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine

N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 122686358) has the molecular formula C31H36F2N8 and a molecular weight of 558.68 g/mol. Its IUPAC name is N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine
PubChem CID122686358
Molecular FormulaC31H36F2N8
Molecular Weight558.68 g/mol
Exact Mass558.30
IUPAC NameN'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2n1
InChIInChI=1S/C31H36F2N8/c1-20-28(40(4)38-37-20)23-18-25-27(35-19-23)24-10-11-26(39(3)17-16-34-2)36-30(24)41(25)29(21-8-6-5-7-9-21)22-12-14-31(32,33)15-13-22/h5-11,18-19,22,29,34H,12-17H2,1-4H3
InChIKeyJBQBRRDYJJJHBM-UHFFFAOYSA-N
XLogP5.76
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine (CID 122686358) is N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2n1.
What is the InChIKey of N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is JBQBRRDYJJJHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8/c1-20-28(40(4)38-37-20)23-18-25-27(35-19-23)24-10-11-26(39(3)17-16-34-2)36-30(24)41(25)29(21-8-6-5-7-9-21)22-12-14-31(32,33)15-13-22/h5-11,18-19,22,29,34H,12-17H2,1-4H3.
What are the key properties of N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine?
N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 558.68 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 122686358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).