3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol

C26H23F2N3O — CID 171349150

IUPAC3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol
SMILESNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(O)c4)cc23)CC1
InChIInChI=1S/C26H23F2N3O/c27-19-10-18(11-20(28)14-19)24-15-30-25-5-4-17(16-2-1-3-22(32)12-16)13-23(25)26(24)31-8-6-21(29)7-9-31/h1-5,10-15,21,32H,6-9,29H2
InChIKeyZTBPVQXPLLMZGW-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.48
Rot. Bonds3

About 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol

3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol (PubChem CID 171349150) has the molecular formula C26H23F2N3O and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol
PubChem CID171349150
Molecular FormulaC26H23F2N3O
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol
SMILESNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(O)c4)cc23)CC1
InChIInChI=1S/C26H23F2N3O/c27-19-10-18(11-20(28)14-19)24-15-30-25-5-4-17(16-2-1-3-22(32)12-16)13-23(25)26(24)31-8-6-21(29)7-9-31/h1-5,10-15,21,32H,6-9,29H2
InChIKeyZTBPVQXPLLMZGW-UHFFFAOYSA-N
XLogP5.48
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol (CID 171349150) is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol is NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(O)c4)cc23)CC1.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol?
The InChIKey is ZTBPVQXPLLMZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O/c27-19-10-18(11-20(28)14-19)24-15-30-25-5-4-17(16-2-1-3-22(32)12-16)13-23(25)26(24)31-8-6-21(29)7-9-31/h1-5,10-15,21,32H,6-9,29H2.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol?
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol has a molecular weight of 431.49 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol is sourced from PubChem (CID 171349150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).