1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea

C25H28F3N5O3S — CID 10174859

IUPAC1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea
SMILESCc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2n1
InChIInChI=1S/C25H28F3N5O3S/c1-17-16-22(19-6-2-4-8-21(19)30-17)31-24(34)29-12-15-33-13-10-18(11-14-33)32-37(35,36)23-9-5-3-7-20(23)25(26,27)28/h2-9,16,18,32H,10-15H2,1H3,(H2,29,30,31,34)
InChIKeySPYFXNZUWFLILA-UHFFFAOYSA-N
MW535.59 g/mol
LogP4.13
Rot. Bonds7

About 1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea

1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea (PubChem CID 10174859) has the molecular formula C25H28F3N5O3S and a molecular weight of 535.59 g/mol. Its IUPAC name is 1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea
PubChem CID10174859
Molecular FormulaC25H28F3N5O3S
Molecular Weight535.59 g/mol
Exact Mass535.19
IUPAC Name1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea
SMILESCc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2n1
InChIInChI=1S/C25H28F3N5O3S/c1-17-16-22(19-6-2-4-8-21(19)30-17)31-24(34)29-12-15-33-13-10-18(11-14-33)32-37(35,36)23-9-5-3-7-20(23)25(26,27)28/h2-9,16,18,32H,10-15H2,1H3,(H2,29,30,31,34)
InChIKeySPYFXNZUWFLILA-UHFFFAOYSA-N
XLogP4.13
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea?
The IUPAC name of 1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea (CID 10174859) is 1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea is Cc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2n1.
What is the InChIKey of 1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea?
The InChIKey is SPYFXNZUWFLILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3S/c1-17-16-22(19-6-2-4-8-21(19)30-17)31-24(34)29-12-15-33-13-10-18(11-14-33)32-37(35,36)23-9-5-3-7-20(23)25(26,27)28/h2-9,16,18,32H,10-15H2,1H3,(H2,29,30,31,34).
What are the key properties of 1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea?
1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea has a molecular weight of 535.59 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea is sourced from PubChem (CID 10174859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).