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

C30H29F3N4O2 — CID 59644159

IUPAC1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one
SMILESCc1cc(Nc2cc(OCCN3CCN(Cc4ccccc4)C(=O)C3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C30H29F3N4O2/c1-21-15-28(26-9-5-6-10-27(26)34-21)35-24-16-23(30(31,32)33)17-25(18-24)39-14-13-36-11-12-37(29(38)20-36)19-22-7-3-2-4-8-22/h2-10,15-18H,11-14,19-20H2,1H3,(H,34,35)
InChIKeyWZYCXOHLHRRCAD-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.03
Rot. Bonds8

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

1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one (PubChem CID 59644159) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one
PubChem CID59644159
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Name1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one
SMILESCc1cc(Nc2cc(OCCN3CCN(Cc4ccccc4)C(=O)C3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C30H29F3N4O2/c1-21-15-28(26-9-5-6-10-27(26)34-21)35-24-16-23(30(31,32)33)17-25(18-24)39-14-13-36-11-12-37(29(38)20-36)19-22-7-3-2-4-8-22/h2-10,15-18H,11-14,19-20H2,1H3,(H,34,35)
InChIKeyWZYCXOHLHRRCAD-UHFFFAOYSA-N
XLogP6.03
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one?
The IUPAC name of 1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one (CID 59644159) is 1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one.
What is the SMILES notation for 1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one?
The canonical SMILES for 1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one is Cc1cc(Nc2cc(OCCN3CCN(Cc4ccccc4)C(=O)C3)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of 1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one?
The InChIKey is WZYCXOHLHRRCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-21-15-28(26-9-5-6-10-27(26)34-21)35-24-16-23(30(31,32)33)17-25(18-24)39-14-13-36-11-12-37(29(38)20-36)19-22-7-3-2-4-8-22/h2-10,15-18H,11-14,19-20H2,1H3,(H,34,35).
What are the key properties of 1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one?
1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one has a molecular weight of 534.58 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-2-one is sourced from PubChem (CID 59644159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).