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

C26H28F3N3O3S — CID 52913598

IUPAC1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)CC4CCC4)CC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H28F3N3O3S/c1-2-32-24(35-22-11-9-20(10-12-22)26(27,28)29)16-23(30-32)19-7-4-8-21(15-19)25(13-14-25)31-36(33,34)17-18-5-3-6-18/h4,7-12,15-16,18,31H,2-3,5-6,13-14,17H2,1H3
InChIKeyRMHGZJYKQSJFAU-UHFFFAOYSA-N
MW519.59 g/mol
LogP6.09
Rot. Bonds9

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

1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide (PubChem CID 52913598) has the molecular formula C26H28F3N3O3S and a molecular weight of 519.59 g/mol. Its IUPAC name is 1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide
PubChem CID52913598
Molecular FormulaC26H28F3N3O3S
Molecular Weight519.59 g/mol
Exact Mass519.18
IUPAC Name1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)CC4CCC4)CC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H28F3N3O3S/c1-2-32-24(35-22-11-9-20(10-12-22)26(27,28)29)16-23(30-32)19-7-4-8-21(15-19)25(13-14-25)31-36(33,34)17-18-5-3-6-18/h4,7-12,15-16,18,31H,2-3,5-6,13-14,17H2,1H3
InChIKeyRMHGZJYKQSJFAU-UHFFFAOYSA-N
XLogP6.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide?
The IUPAC name of 1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide (CID 52913598) is 1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide.
What is the SMILES notation for 1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide?
The canonical SMILES for 1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide is CCn1nc(-c2cccc(C3(NS(=O)(=O)CC4CCC4)CC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide?
The InChIKey is RMHGZJYKQSJFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3S/c1-2-32-24(35-22-11-9-20(10-12-22)26(27,28)29)16-23(30-32)19-7-4-8-21(15-19)25(13-14-25)31-36(33,34)17-18-5-3-6-18/h4,7-12,15-16,18,31H,2-3,5-6,13-14,17H2,1H3.
What are the key properties of 1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide?
1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide has a molecular weight of 519.59 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide is sourced from PubChem (CID 52913598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).