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

C24H26F3N5O3S — CID 10128559

IUPAC1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea
SMILESCc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)c2ccccc2n1
InChIInChI=1S/C24H26F3N5O3S/c1-16-14-22(20-4-2-3-5-21(20)29-16)30-23(33)28-11-13-32-12-10-18(15-32)31-36(34,35)19-8-6-17(7-9-19)24(25,26)27/h2-9,14,18,31H,10-13,15H2,1H3,(H2,28,29,30,33)
InChIKeyQTYFOTBZTXHTIH-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.74
Rot. Bonds7

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

1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea (PubChem CID 10128559) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea
PubChem CID10128559
Molecular FormulaC24H26F3N5O3S
Molecular Weight521.57 g/mol
Exact Mass521.17
IUPAC Name1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea
SMILESCc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)c2ccccc2n1
InChIInChI=1S/C24H26F3N5O3S/c1-16-14-22(20-4-2-3-5-21(20)29-16)30-23(33)28-11-13-32-12-10-18(15-32)31-36(34,35)19-8-6-17(7-9-19)24(25,26)27/h2-9,14,18,31H,10-13,15H2,1H3,(H2,28,29,30,33)
InChIKeyQTYFOTBZTXHTIH-UHFFFAOYSA-N
XLogP3.74
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea?
The IUPAC name of 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea (CID 10128559) is 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea?
The canonical SMILES for 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea is Cc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)c2ccccc2n1.
What is the InChIKey of 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea?
The InChIKey is QTYFOTBZTXHTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c1-16-14-22(20-4-2-3-5-21(20)29-16)30-23(33)28-11-13-32-12-10-18(15-32)31-36(34,35)19-8-6-17(7-9-19)24(25,26)27/h2-9,14,18,31H,10-13,15H2,1H3,(H2,28,29,30,33).
What are the key properties of 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea?
1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea has a molecular weight of 521.57 g/mol, XLogP of 3.74, 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-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 10128559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).