N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide

C24H23F6N3O3S — CID 52913013

IUPACN-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)CCC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F6N3O3S/c1-2-33-21(36-19-9-7-17(8-10-19)24(28,29)30)14-20(31-33)16-5-3-6-18(13-16)22(11-4-12-22)32-37(34,35)15-23(25,26)27/h3,5-10,13-14,32H,2,4,11-12,15H2,1H3
InChIKeyVTNJQMKTYQBHOQ-UHFFFAOYSA-N
MW547.52 g/mol
LogP6.24
Rot. Bonds8

About N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide

N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 52913013) has the molecular formula C24H23F6N3O3S and a molecular weight of 547.52 g/mol. Its IUPAC name is N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID52913013
Molecular FormulaC24H23F6N3O3S
Molecular Weight547.52 g/mol
Exact Mass547.14
IUPAC NameN-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)CCC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F6N3O3S/c1-2-33-21(36-19-9-7-17(8-10-19)24(28,29)30)14-20(31-33)16-5-3-6-18(13-16)22(11-4-12-22)32-37(34,35)15-23(25,26)27/h3,5-10,13-14,32H,2,4,11-12,15H2,1H3
InChIKeyVTNJQMKTYQBHOQ-UHFFFAOYSA-N
XLogP6.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 56.24
H-Bond Donors ≤ 51
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]cyclobutyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide (CID 52913013) is N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)CCC3)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]cyclobutyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is VTNJQMKTYQBHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O3S/c1-2-33-21(36-19-9-7-17(8-10-19)24(28,29)30)14-20(31-33)16-5-3-6-18(13-16)22(11-4-12-22)32-37(34,35)15-23(25,26)27/h3,5-10,13-14,32H,2,4,11-12,15H2,1H3.
What are the key properties of N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide?
N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 547.52 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 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]cyclobutyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 52913013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).