4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide

C23H22F4N6O2 — CID 136980349

IUPAC4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide
SMILESO=C(NCC(O)(c1ccc(F)cc1)C(F)(F)F)C1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C23H22F4N6O2/c24-16-7-5-15(6-8-16)22(35,23(25,26)27)11-29-21(34)14-3-1-13(2-4-14)18-19-17-9-10-28-20(17)30-12-33(19)32-31-18/h5-10,12-14,28,35H,1-4,11H2,(H,29,34)
InChIKeyWWQDQLOQTFEAOM-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.58
Rot. Bonds5

About 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide

4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide (PubChem CID 136980349) has the molecular formula C23H22F4N6O2 and a molecular weight of 490.46 g/mol. Its IUPAC name is 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide
PubChem CID136980349
Molecular FormulaC23H22F4N6O2
Molecular Weight490.46 g/mol
Exact Mass490.17
IUPAC Name4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide
SMILESO=C(NCC(O)(c1ccc(F)cc1)C(F)(F)F)C1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C23H22F4N6O2/c24-16-7-5-15(6-8-16)22(35,23(25,26)27)11-29-21(34)14-3-1-13(2-4-14)18-19-17-9-10-28-20(17)30-12-33(19)32-31-18/h5-10,12-14,28,35H,1-4,11H2,(H,29,34)
InChIKeyWWQDQLOQTFEAOM-UHFFFAOYSA-N
XLogP3.58
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide (CID 136980349) is 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide is O=C(NCC(O)(c1ccc(F)cc1)C(F)(F)F)C1CCC(c2nnn3cnc4[nH]ccc4c23)CC1.
What is the InChIKey of 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide?
The InChIKey is WWQDQLOQTFEAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O2/c24-16-7-5-15(6-8-16)22(35,23(25,26)27)11-29-21(34)14-3-1-13(2-4-14)18-19-17-9-10-28-20(17)30-12-33(19)32-31-18/h5-10,12-14,28,35H,1-4,11H2,(H,29,34).
What are the key properties of 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide?
4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide has a molecular weight of 490.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-[3,3,3-trifluoro-2-(4-fluorophenyl)-2-hydroxypropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 136980349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).