2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol

C26H21ClF3N3O — CID 155295534

IUPAC2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol
SMILESNC1CCN(c2c(-c3cccc(F)c3)cnc3ccc(-c4c(O)c(Cl)cc(F)c4F)cc23)CC1
InChIInChI=1S/C26H21ClF3N3O/c27-20-12-21(29)24(30)23(26(20)34)15-4-5-22-18(11-15)25(33-8-6-17(31)7-9-33)19(13-32-22)14-2-1-3-16(28)10-14/h1-5,10-13,17,34H,6-9,31H2
InChIKeyZPDICRBDCHDIKU-UHFFFAOYSA-N
MW483.92 g/mol
LogP6.27
Rot. Bonds3

About 2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol

2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol (PubChem CID 155295534) has the molecular formula C26H21ClF3N3O and a molecular weight of 483.92 g/mol. Its IUPAC name is 2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol.

Molecular Properties

Compound Name2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol
PubChem CID155295534
Molecular FormulaC26H21ClF3N3O
Molecular Weight483.92 g/mol
Exact Mass483.13
IUPAC Name2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol
SMILESNC1CCN(c2c(-c3cccc(F)c3)cnc3ccc(-c4c(O)c(Cl)cc(F)c4F)cc23)CC1
InChIInChI=1S/C26H21ClF3N3O/c27-20-12-21(29)24(30)23(26(20)34)15-4-5-22-18(11-15)25(33-8-6-17(31)7-9-33)19(13-32-22)14-2-1-3-16(28)10-14/h1-5,10-13,17,34H,6-9,31H2
InChIKeyZPDICRBDCHDIKU-UHFFFAOYSA-N
XLogP6.27
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol?
The IUPAC name of 2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol (CID 155295534) is 2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol.
What is the SMILES notation for 2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol?
The canonical SMILES for 2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol is NC1CCN(c2c(-c3cccc(F)c3)cnc3ccc(-c4c(O)c(Cl)cc(F)c4F)cc23)CC1.
What is the InChIKey of 2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol?
The InChIKey is ZPDICRBDCHDIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O/c27-20-12-21(29)24(30)23(26(20)34)15-4-5-22-18(11-15)25(33-8-6-17(31)7-9-33)19(13-32-22)14-2-1-3-16(28)10-14/h1-5,10-13,17,34H,6-9,31H2.
What are the key properties of 2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol?
2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol has a molecular weight of 483.92 g/mol, XLogP of 6.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)quinolin-6-yl]-6-chloro-3,4-difluorophenol is sourced from PubChem (CID 155295534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).