[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol

C28H34F3N3O2 — CID 22468615

IUPAC[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(C)c(CCCC3(CO)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1
InChIInChI=1S/C28H34F3N3O2/c1-19-17-33-26-6-5-21(36-2)16-23(26)22(19)4-3-7-28(18-35)8-11-34(12-9-28)13-10-32-20-14-24(29)27(31)25(30)15-20/h5-6,14-17,32,35H,3-4,7-13,18H2,1-2H3
InChIKeyUVNCRQMSXOLEMX-UHFFFAOYSA-N
MW501.59 g/mol
LogP5.48
Rot. Bonds10

About [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol

[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol (PubChem CID 22468615) has the molecular formula C28H34F3N3O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol
PubChem CID22468615
Molecular FormulaC28H34F3N3O2
Molecular Weight501.59 g/mol
Exact Mass501.26
IUPAC Name[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(C)c(CCCC3(CO)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1
InChIInChI=1S/C28H34F3N3O2/c1-19-17-33-26-6-5-21(36-2)16-23(26)22(19)4-3-7-28(18-35)8-11-34(12-9-28)13-10-32-20-14-24(29)27(31)25(30)15-20/h5-6,14-17,32,35H,3-4,7-13,18H2,1-2H3
InChIKeyUVNCRQMSXOLEMX-UHFFFAOYSA-N
XLogP5.48
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22470903
(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
CID 20797848
(1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
CID 20797758
[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22469985
3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22470928
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 22470168
N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide
CID 22470286
1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
CID 22471019
3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22468580
[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
CID 22470597
[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
CID 22468595
[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 22468413

Frequently Asked Questions

What is the IUPAC name of [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol (CID 22468615) is [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol is COc1ccc2ncc(C)c(CCCC3(CO)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1.
What is the InChIKey of [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol?
The InChIKey is UVNCRQMSXOLEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O2/c1-19-17-33-26-6-5-21(36-2)16-23(26)22(19)4-3-7-28(18-35)8-11-34(12-9-28)13-10-32-20-14-24(29)27(31)25(30)15-20/h5-6,14-17,32,35H,3-4,7-13,18H2,1-2H3.
What are the key properties of [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol?
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol has a molecular weight of 501.59 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22468615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).