N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine

C25H29F3N4O3S — CID 52913130

IUPACN-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)NC3CCC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H29F3N4O3S/c1-4-32-23(35-21-13-11-18(12-14-21)25(26,27)28)16-22(29-32)17-7-5-8-19(15-17)24(2,3)31-36(33,34)30-20-9-6-10-20/h5,7-8,11-16,20,30-31H,4,6,9-10H2,1-3H3
InChIKeyZTSQZVSSJWUIFD-UHFFFAOYSA-N
MW522.59 g/mol
LogP5.59
Rot. Bonds9

About N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine

N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine (PubChem CID 52913130) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine
PubChem CID52913130
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC NameN-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)NC3CCC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H29F3N4O3S/c1-4-32-23(35-21-13-11-18(12-14-21)25(26,27)28)16-22(29-32)17-7-5-8-19(15-17)24(2,3)31-36(33,34)30-20-9-6-10-20/h5,7-8,11-16,20,30-31H,4,6,9-10H2,1-3H3
InChIKeyZTSQZVSSJWUIFD-UHFFFAOYSA-N
XLogP5.59
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine?
The IUPAC name of N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine (CID 52913130) is N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine.
What is the SMILES notation for N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine?
The canonical SMILES for N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine is CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)NC3CCC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine?
The InChIKey is ZTSQZVSSJWUIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3S/c1-4-32-23(35-21-13-11-18(12-14-21)25(26,27)28)16-22(29-32)17-7-5-8-19(15-17)24(2,3)31-36(33,34)30-20-9-6-10-20/h5,7-8,11-16,20,30-31H,4,6,9-10H2,1-3H3.
What are the key properties of N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine?
N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine has a molecular weight of 522.59 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine is sourced from PubChem (CID 52913130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).