2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol

C26H20F5N3O — CID 140836906

IUPAC2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol
SMILESNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4c(O)c(F)cc(F)c4F)cc23)CC1
InChIInChI=1S/C26H20F5N3O/c27-15-7-14(8-16(28)10-15)19-12-33-22-2-1-13(23-24(31)20(29)11-21(30)26(23)35)9-18(22)25(19)34-5-3-17(32)4-6-34/h1-2,7-12,17,35H,3-6,32H2
InChIKeyHZAYODUPKJUWDH-UHFFFAOYSA-N
MW485.46 g/mol
LogP5.90
Rot. Bonds3

About 2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol

2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol (PubChem CID 140836906) has the molecular formula C26H20F5N3O and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol.

Molecular Properties

Compound Name2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol
PubChem CID140836906
Molecular FormulaC26H20F5N3O
Molecular Weight485.46 g/mol
Exact Mass485.15
IUPAC Name2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol
SMILESNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4c(O)c(F)cc(F)c4F)cc23)CC1
InChIInChI=1S/C26H20F5N3O/c27-15-7-14(8-16(28)10-15)19-12-33-22-2-1-13(23-24(31)20(29)11-21(30)26(23)35)9-18(22)25(19)34-5-3-17(32)4-6-34/h1-2,7-12,17,35H,3-6,32H2
InChIKeyHZAYODUPKJUWDH-UHFFFAOYSA-N
XLogP5.90
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.90
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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Related Compounds

CID 134168328
CID 134168328
CID 447874
CID 447874
CID 25023830
CID 25023830
CID 20786216
CID 20786216
CID 46180160
CID 46180160
CID 140836905
CID 140836905
CID 140836984
CID 140836984
CID 140837181
CID 140837181
CID 139299805
CID 139299805
CID 25023825
CID 25023825
CID 951184
CID 951184
CID 9839988
CID 9839988

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol?
The IUPAC name of 2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol (CID 140836906) is 2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol.
What is the SMILES notation for 2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol?
The canonical SMILES for 2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol is NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4c(O)c(F)cc(F)c4F)cc23)CC1.
What is the InChIKey of 2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol?
The InChIKey is HZAYODUPKJUWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N3O/c27-15-7-14(8-16(28)10-15)19-12-33-22-2-1-13(23-24(31)20(29)11-21(30)26(23)35)9-18(22)25(19)34-5-3-17(32)4-6-34/h1-2,7-12,17,35H,3-6,32H2.
What are the key properties of 2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol?
2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol has a molecular weight of 485.46 g/mol, XLogP of 5.90, 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-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenol is sourced from PubChem (CID 140836906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).