4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol

C23H26F3N5O — CID 171503955

IUPAC4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol
SMILESC[C@@H](Nc1cnnc2ccc(C3(O)CCN(C)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3N5O/c1-14(15-9-17(23(24,25)26)11-18(27)10-15)29-21-13-28-30-20-4-3-16(12-19(20)21)22(32)5-7-31(2)8-6-22/h3-4,9-14,32H,5-8,27H2,1-2H3,(H,29,30)/t14-/m1/s1
InChIKeyHPGUPXSZNVNSGH-CQSZACIVSA-N
MW445.49 g/mol
LogP4.32
Rot. Bonds4

About 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol (PubChem CID 171503955) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol
PubChem CID171503955
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol
SMILESC[C@@H](Nc1cnnc2ccc(C3(O)CCN(C)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3N5O/c1-14(15-9-17(23(24,25)26)11-18(27)10-15)29-21-13-28-30-20-4-3-16(12-19(20)21)22(32)5-7-31(2)8-6-22/h3-4,9-14,32H,5-8,27H2,1-2H3,(H,29,30)/t14-/m1/s1
InChIKeyHPGUPXSZNVNSGH-CQSZACIVSA-N
XLogP4.32
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol?
The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol (CID 171503955) is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol?
The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol is C[C@@H](Nc1cnnc2ccc(C3(O)CCN(C)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol?
The InChIKey is HPGUPXSZNVNSGH-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-14(15-9-17(23(24,25)26)11-18(27)10-15)29-21-13-28-30-20-4-3-16(12-19(20)21)22(32)5-7-31(2)8-6-22/h3-4,9-14,32H,5-8,27H2,1-2H3,(H,29,30)/t14-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol?
4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol has a molecular weight of 445.49 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 171503955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).