8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C31H31F2N9 — CID 122686339

IUPAC8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4c(C)nnn4C)nc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C31H31F2N9/c1-18-27(40(3)38-36-18)22-16-25-26(34-17-22)23-10-11-24(28-19(2)37-39-41(28)4)35-30(23)42(25)29(20-8-6-5-7-9-20)21-12-14-31(32,33)15-13-21/h5-11,16-17,21,29H,12-15H2,1-4H3
InChIKeyOEBDFBSFMJKSFH-UHFFFAOYSA-N
MW567.65 g/mol
LogP6.21
Rot. Bonds5

About 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686339) has the molecular formula C31H31F2N9 and a molecular weight of 567.65 g/mol. Its IUPAC name is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686339
Molecular FormulaC31H31F2N9
Molecular Weight567.65 g/mol
Exact Mass567.27
IUPAC Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4c(C)nnn4C)nc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C31H31F2N9/c1-18-27(40(3)38-36-18)22-16-25-26(34-17-22)23-10-11-24(28-19(2)37-39-41(28)4)35-30(23)42(25)29(20-8-6-5-7-9-20)21-12-14-31(32,33)15-13-21/h5-11,16-17,21,29H,12-15H2,1-4H3
InChIKeyOEBDFBSFMJKSFH-UHFFFAOYSA-N
XLogP6.21
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-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]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686339) is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-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]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-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]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3ccc(-c4c(C)nnn4C)nc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is OEBDFBSFMJKSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N9/c1-18-27(40(3)38-36-18)22-16-25-26(34-17-22)23-10-11-24(28-19(2)37-39-41(28)4)35-30(23)42(25)29(20-8-6-5-7-9-20)21-12-14-31(32,33)15-13-21/h5-11,16-17,21,29H,12-15H2,1-4H3.
What are the key properties of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 567.65 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5,11-bis(3,5-dimethyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).