8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C29H29F2N5O2S — CID 122694910

IUPAC8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1ncn(C)c1-c1cnc2c3cncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C29H29F2N5O2S/c1-18-26(35(2)17-34-18)21-13-23-25(33-14-21)22-15-32-16-24(39(3,37)38)28(22)36(23)27(19-7-5-4-6-8-19)20-9-11-29(30,31)12-10-20/h4-8,13-17,20,27H,9-12H2,1-3H3
InChIKeyGTITVXZGHYKIHL-UHFFFAOYSA-N
MW549.65 g/mol
LogP6.11
Rot. Bonds5

About 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 122694910) has the molecular formula C29H29F2N5O2S and a molecular weight of 549.65 g/mol. Its IUPAC name is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID122694910
Molecular FormulaC29H29F2N5O2S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1ncn(C)c1-c1cnc2c3cncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C29H29F2N5O2S/c1-18-26(35(2)17-34-18)21-13-23-25(33-14-21)22-15-32-16-24(39(3,37)38)28(22)36(23)27(19-7-5-4-6-8-19)20-9-11-29(30,31)12-10-20/h4-8,13-17,20,27H,9-12H2,1-3H3
InChIKeyGTITVXZGHYKIHL-UHFFFAOYSA-N
XLogP6.11
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 122694910) is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1ncn(C)c1-c1cnc2c3cncc(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-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is GTITVXZGHYKIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2S/c1-18-26(35(2)17-34-18)21-13-23-25(33-14-21)22-15-32-16-24(39(3,37)38)28(22)36(23)27(19-7-5-4-6-8-19)20-9-11-29(30,31)12-10-20/h4-8,13-17,20,27H,9-12H2,1-3H3.
What are the key properties of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 549.65 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 122694910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).