3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol

C23H23F2N3O2 — CID 171503911

IUPAC3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol
SMILESC[C@@H](Nc1cnnc2ccc(C3=CCC(O)CC3)cc12)c1cc(O)cc(C(F)F)c1
InChIInChI=1S/C23H23F2N3O2/c1-13(16-8-17(23(24)25)10-19(30)9-16)27-22-12-26-28-21-7-4-15(11-20(21)22)14-2-5-18(29)6-3-14/h2,4,7-13,18,23,29-30H,3,5-6H2,1H3,(H,27,28)/t13-,18?/m1/s1
InChIKeyRDEKOQOOPPPOPJ-YJJYDOSJSA-N
MW411.45 g/mol
LogP5.37
Rot. Bonds5

About 3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol

3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol (PubChem CID 171503911) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol
PubChem CID171503911
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Name3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol
SMILESC[C@@H](Nc1cnnc2ccc(C3=CCC(O)CC3)cc12)c1cc(O)cc(C(F)F)c1
InChIInChI=1S/C23H23F2N3O2/c1-13(16-8-17(23(24)25)10-19(30)9-16)27-22-12-26-28-21-7-4-15(11-20(21)22)14-2-5-18(29)6-3-14/h2,4,7-13,18,23,29-30H,3,5-6H2,1H3,(H,27,28)/t13-,18?/m1/s1
InChIKeyRDEKOQOOPPPOPJ-YJJYDOSJSA-N
XLogP5.37
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol?
The IUPAC name of 3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol (CID 171503911) is 3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol is C[C@@H](Nc1cnnc2ccc(C3=CCC(O)CC3)cc12)c1cc(O)cc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol?
The InChIKey is RDEKOQOOPPPOPJ-YJJYDOSJSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c1-13(16-8-17(23(24)25)10-19(30)9-16)27-22-12-26-28-21-7-4-15(11-20(21)22)14-2-5-18(29)6-3-14/h2,4,7-13,18,23,29-30H,3,5-6H2,1H3,(H,27,28)/t13-,18?/m1/s1.
What are the key properties of 3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol?
3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol has a molecular weight of 411.45 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[(1R)-1-[[6-(4-hydroxycyclohexen-1-yl)cinnolin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 171503911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).