4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol

C31H32F3N3O2 — CID 10075826

IUPAC4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol
SMILESCc1cc(Nc2cc(OCCN3CCC(O)(Cc4ccccc4)CC3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C31H32F3N3O2/c1-22-17-29(27-9-5-6-10-28(27)35-22)36-25-18-24(31(32,33)34)19-26(20-25)39-16-15-37-13-11-30(38,12-14-37)21-23-7-3-2-4-8-23/h2-10,17-20,38H,11-16,21H2,1H3,(H,35,36)
InChIKeyJATVYXNBSJIULF-UHFFFAOYSA-N
MW535.61 g/mol
LogP6.75
Rot. Bonds8

About 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol

4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol (PubChem CID 10075826) has the molecular formula C31H32F3N3O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol
PubChem CID10075826
Molecular FormulaC31H32F3N3O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Name4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol
SMILESCc1cc(Nc2cc(OCCN3CCC(O)(Cc4ccccc4)CC3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C31H32F3N3O2/c1-22-17-29(27-9-5-6-10-28(27)35-22)36-25-18-24(31(32,33)34)19-26(20-25)39-16-15-37-13-11-30(38,12-14-37)21-23-7-3-2-4-8-23/h2-10,17-20,38H,11-16,21H2,1H3,(H,35,36)
InChIKeyJATVYXNBSJIULF-UHFFFAOYSA-N
XLogP6.75
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol?
The IUPAC name of 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol (CID 10075826) is 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol.
What is the SMILES notation for 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol?
The canonical SMILES for 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol is Cc1cc(Nc2cc(OCCN3CCC(O)(Cc4ccccc4)CC3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol?
The InChIKey is JATVYXNBSJIULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O2/c1-22-17-29(27-9-5-6-10-28(27)35-22)36-25-18-24(31(32,33)34)19-26(20-25)39-16-15-37-13-11-30(38,12-14-37)21-23-7-3-2-4-8-23/h2-10,17-20,38H,11-16,21H2,1H3,(H,35,36).
What are the key properties of 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol?
4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol has a molecular weight of 535.61 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol is sourced from PubChem (CID 10075826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).