N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine

C26H29F3N4O3S — CID 52913482

IUPACN-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)NC4CCCC4)CC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N4O3S/c1-2-33-24(36-22-12-10-19(11-13-22)26(27,28)29)17-23(30-33)18-6-5-7-20(16-18)25(14-15-25)32-37(34,35)31-21-8-3-4-9-21/h5-7,10-13,16-17,21,31-32H,2-4,8-9,14-15H2,1H3
InChIKeyIILCHQPJNWYUEK-UHFFFAOYSA-N
MW534.60 g/mol
LogP5.74
Rot. Bonds9

About N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine

N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine (PubChem CID 52913482) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine.

Molecular Properties

Compound NameN-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine
PubChem CID52913482
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC NameN-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)NC4CCCC4)CC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N4O3S/c1-2-33-24(36-22-12-10-19(11-13-22)26(27,28)29)17-23(30-33)18-6-5-7-20(16-18)25(14-15-25)32-37(34,35)31-21-8-3-4-9-21/h5-7,10-13,16-17,21,31-32H,2-4,8-9,14-15H2,1H3
InChIKeyIILCHQPJNWYUEK-UHFFFAOYSA-N
XLogP5.74
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine?
The IUPAC name of N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine (CID 52913482) is N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine.
What is the SMILES notation for N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine?
The canonical SMILES for N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine is CCn1nc(-c2cccc(C3(NS(=O)(=O)NC4CCCC4)CC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine?
The InChIKey is IILCHQPJNWYUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-2-33-24(36-22-12-10-19(11-13-22)26(27,28)29)17-23(30-33)18-6-5-7-20(16-18)25(14-15-25)32-37(34,35)31-21-8-3-4-9-21/h5-7,10-13,16-17,21,31-32H,2-4,8-9,14-15H2,1H3.
What are the key properties of N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine?
N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine has a molecular weight of 534.60 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine is sourced from PubChem (CID 52913482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).