4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol

C23H23F2N3O — CID 171504143

IUPAC4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol
SMILESC[C@@H](Nc1cnnc2ccc(C3=CCC(O)CC3)cc12)c1cccc(C(F)F)c1
InChIInChI=1S/C23H23F2N3O/c1-14(16-3-2-4-18(11-16)23(24)25)27-22-13-26-28-21-10-7-17(12-20(21)22)15-5-8-19(29)9-6-15/h2-5,7,10-14,19,23,29H,6,8-9H2,1H3,(H,27,28)/t14-,19?/m1/s1
InChIKeyRMJQJSBIZMYORA-MJTSIZKDSA-N
MW395.45 g/mol
LogP5.67
Rot. Bonds5

About 4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol

4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol (PubChem CID 171504143) has the molecular formula C23H23F2N3O and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol
PubChem CID171504143
Molecular FormulaC23H23F2N3O
Molecular Weight395.45 g/mol
Exact Mass395.18
IUPAC Name4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol
SMILESC[C@@H](Nc1cnnc2ccc(C3=CCC(O)CC3)cc12)c1cccc(C(F)F)c1
InChIInChI=1S/C23H23F2N3O/c1-14(16-3-2-4-18(11-16)23(24)25)27-22-13-26-28-21-10-7-17(12-20(21)22)15-5-8-19(29)9-6-15/h2-5,7,10-14,19,23,29H,6,8-9H2,1H3,(H,27,28)/t14-,19?/m1/s1
InChIKeyRMJQJSBIZMYORA-MJTSIZKDSA-N
XLogP5.67
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol?
The IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol (CID 171504143) is 4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol?
The canonical SMILES for 4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol is C[C@@H](Nc1cnnc2ccc(C3=CCC(O)CC3)cc12)c1cccc(C(F)F)c1.
What is the InChIKey of 4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol?
The InChIKey is RMJQJSBIZMYORA-MJTSIZKDSA-N. The full InChI is InChI=1S/C23H23F2N3O/c1-14(16-3-2-4-18(11-16)23(24)25)27-22-13-26-28-21-10-7-17(12-20(21)22)15-5-8-19(29)9-6-15/h2-5,7,10-14,19,23,29H,6,8-9H2,1H3,(H,27,28)/t14-,19?/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol?
4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol has a molecular weight of 395.45 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]cyclohex-3-en-1-ol is sourced from PubChem (CID 171504143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).