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

C25H28F3N5O3S — CID 10128707

IUPAC1-(2-methylquinolin-4-yl)-3-[2-[3-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea
SMILESCc1cc(NC(=O)NCCN2CCC(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)c2ccccc2n1
InChIInChI=1S/C25H28F3N5O3S/c1-17-15-23(21-5-3-4-6-22(21)30-17)31-24(34)29-12-14-33-13-11-19(16-33)32(2)37(35,36)20-9-7-18(8-10-20)25(26,27)28/h3-10,15,19H,11-14,16H2,1-2H3,(H2,29,30,31,34)
InChIKeyVLPJIHVETOMJDY-UHFFFAOYSA-N
MW535.59 g/mol
LogP4.08
Rot. Bonds7

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

1-(2-methylquinolin-4-yl)-3-[2-[3-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea (PubChem CID 10128707) 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-[3-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-methylquinolin-4-yl)-3-[2-[3-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea
PubChem CID10128707
Molecular FormulaC25H28F3N5O3S
Molecular Weight535.59 g/mol
Exact Mass535.19
IUPAC Name1-(2-methylquinolin-4-yl)-3-[2-[3-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea
SMILESCc1cc(NC(=O)NCCN2CCC(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)c2ccccc2n1
InChIInChI=1S/C25H28F3N5O3S/c1-17-15-23(21-5-3-4-6-22(21)30-17)31-24(34)29-12-14-33-13-11-19(16-33)32(2)37(35,36)20-9-7-18(8-10-20)25(26,27)28/h3-10,15,19H,11-14,16H2,1-2H3,(H2,29,30,31,34)
InChIKeyVLPJIHVETOMJDY-UHFFFAOYSA-N
XLogP4.08
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
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-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea?
The IUPAC name of 1-(2-methylquinolin-4-yl)-3-[2-[3-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea (CID 10128707) is 1-(2-methylquinolin-4-yl)-3-[2-[3-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(2-methylquinolin-4-yl)-3-[2-[3-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea?
The canonical SMILES for 1-(2-methylquinolin-4-yl)-3-[2-[3-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea is Cc1cc(NC(=O)NCCN2CCC(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)c2ccccc2n1.
What is the InChIKey of 1-(2-methylquinolin-4-yl)-3-[2-[3-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea?
The InChIKey is VLPJIHVETOMJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3S/c1-17-15-23(21-5-3-4-6-22(21)30-17)31-24(34)29-12-14-33-13-11-19(16-33)32(2)37(35,36)20-9-7-18(8-10-20)25(26,27)28/h3-10,15,19H,11-14,16H2,1-2H3,(H2,29,30,31,34).
What are the key properties of 1-(2-methylquinolin-4-yl)-3-[2-[3-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea?
1-(2-methylquinolin-4-yl)-3-[2-[3-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea has a molecular weight of 535.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 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-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 10128707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).