4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine

C46H60F2N8O3 — CID 158886370

IUPAC4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine
SMILESC1CCNCC1.O=C(C1CCC(F)(CCC2c3ncccc3-c3cncn32)CC1)N1CCCCC1.O=C(O)C1CCC(F)(CCC2c3ncccc3-c3cncn32)CC1
InChIInChI=1S/C23H29FN4O.C18H20FN3O2.C5H11N/c24-23(9-6-17(7-10-23)22(29)27-13-2-1-3-14-27)11-8-19-21-18(5-4-12-26-21)20-15-25-16-28(19)20;19-18(6-3-12(4-7-18)17(23)24)8-5-14-16-13(2-1-9-21-16)15-10-20-11-22(14)15;1-2-4-6-5-3-1/h4-5,12,15-17,19H,1-3,6-11,13-14H2;1-2,9-12,14H,3-8H2,(H,23,24);6H,1-5H2
InChIKeyJDRJVDZNUDYXTR-UHFFFAOYSA-N
MW811.04 g/mol
LogP8.91
Rot. Bonds8

About 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine

4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine (PubChem CID 158886370) has the molecular formula C46H60F2N8O3 and a molecular weight of 811.04 g/mol. Its IUPAC name is 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine.

Molecular Properties

Compound Name4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine
PubChem CID158886370
Molecular FormulaC46H60F2N8O3
Molecular Weight811.04 g/mol
Exact Mass810.48
IUPAC Name4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine
SMILESC1CCNCC1.O=C(C1CCC(F)(CCC2c3ncccc3-c3cncn32)CC1)N1CCCCC1.O=C(O)C1CCC(F)(CCC2c3ncccc3-c3cncn32)CC1
InChIInChI=1S/C23H29FN4O.C18H20FN3O2.C5H11N/c24-23(9-6-17(7-10-23)22(29)27-13-2-1-3-14-27)11-8-19-21-18(5-4-12-26-21)20-15-25-16-28(19)20;19-18(6-3-12(4-7-18)17(23)24)8-5-14-16-13(2-1-9-21-16)15-10-20-11-22(14)15;1-2-4-6-5-3-1/h4-5,12,15-17,19H,1-3,6-11,13-14H2;1-2,9-12,14H,3-8H2,(H,23,24);6H,1-5H2
InChIKeyJDRJVDZNUDYXTR-UHFFFAOYSA-N
XLogP8.91
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.04
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine?
The IUPAC name of 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine (CID 158886370) is 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine.
What is the SMILES notation for 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine?
The canonical SMILES for 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine is C1CCNCC1.O=C(C1CCC(F)(CCC2c3ncccc3-c3cncn32)CC1)N1CCCCC1.O=C(O)C1CCC(F)(CCC2c3ncccc3-c3cncn32)CC1.
What is the InChIKey of 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine?
The InChIKey is JDRJVDZNUDYXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O.C18H20FN3O2.C5H11N/c24-23(9-6-17(7-10-23)22(29)27-13-2-1-3-14-27)11-8-19-21-18(5-4-12-26-21)20-15-25-16-28(19)20;19-18(6-3-12(4-7-18)17(23)24)8-5-14-16-13(2-1-9-21-16)15-10-20-11-22(14)15;1-2-4-6-5-3-1/h4-5,12,15-17,19H,1-3,6-11,13-14H2;1-2,9-12,14H,3-8H2,(H,23,24);6H,1-5H2.
What are the key properties of 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine?
4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine has a molecular weight of 811.04 g/mol, XLogP of 8.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine is sourced from PubChem (CID 158886370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).