1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol

C26H29F3N2O4 — CID 162669640

IUPAC1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol
SMILESCOc1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(OCCCN3CCC(O)CC3)c2cc1OC
InChIInChI=1S/C26H29F3N2O4/c1-33-24-14-20-22(16-25(24)34-2)30-21(17-4-6-18(7-5-17)26(27,28)29)15-23(20)35-13-3-10-31-11-8-19(32)9-12-31/h4-7,14-16,19,32H,3,8-13H2,1-2H3
InChIKeyWTEGMOVJRXPDDD-UHFFFAOYSA-N
MW490.52 g/mol
LogP5.16
Rot. Bonds8

About 1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol

1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol (PubChem CID 162669640) has the molecular formula C26H29F3N2O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol
PubChem CID162669640
Molecular FormulaC26H29F3N2O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Name1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol
SMILESCOc1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(OCCCN3CCC(O)CC3)c2cc1OC
InChIInChI=1S/C26H29F3N2O4/c1-33-24-14-20-22(16-25(24)34-2)30-21(17-4-6-18(7-5-17)26(27,28)29)15-23(20)35-13-3-10-31-11-8-19(32)9-12-31/h4-7,14-16,19,32H,3,8-13H2,1-2H3
InChIKeyWTEGMOVJRXPDDD-UHFFFAOYSA-N
XLogP5.16
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-(furan-2-yl)-6,7-dimethoxyquinolin-4-yl]oxypropyl]piperidin-4-ol
CID 162651802
4-[3-[2-(4-chlorophenyl)-6,7-dimethoxyquinolin-4-yl]oxypropyl]morpholine
CID 162666117
N-(cyclohexylmethyl)-6-methoxy-N-methyl-2-phenyl-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
CID 159601354
2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170160499
2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170160324
7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine
CID 46225649
6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine
CID 44532843
6-methoxy-4-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
CID 177382773
1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022632
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 69375156
1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022830
1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol
CID 163722459

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol?
The IUPAC name of 1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol (CID 162669640) is 1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol?
The canonical SMILES for 1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol is COc1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(OCCCN3CCC(O)CC3)c2cc1OC.
What is the InChIKey of 1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol?
The InChIKey is WTEGMOVJRXPDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O4/c1-33-24-14-20-22(16-25(24)34-2)30-21(17-4-6-18(7-5-17)26(27,28)29)15-23(20)35-13-3-10-31-11-8-19(32)9-12-31/h4-7,14-16,19,32H,3,8-13H2,1-2H3.
What are the key properties of 1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol?
1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol has a molecular weight of 490.52 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol is sourced from PubChem (CID 162669640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).