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

C24H23F6N3O4S — CID 52913258

IUPACN-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)c(C=O)c1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F6N3O4S/c1-4-33-21(37-18-10-8-16(9-11-18)24(28,29)30)19(13-34)20(31-33)15-6-5-7-17(12-15)22(2,3)32-38(35,36)14-23(25,26)27/h5-13,32H,4,14H2,1-3H3
InChIKeyLWIKDBLKAFRYDF-UHFFFAOYSA-N
MW563.52 g/mol
LogP5.91
Rot. Bonds9

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

N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 52913258) has the molecular formula C24H23F6N3O4S and a molecular weight of 563.52 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID52913258
Molecular FormulaC24H23F6N3O4S
Molecular Weight563.52 g/mol
Exact Mass563.13
IUPAC NameN-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)c(C=O)c1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F6N3O4S/c1-4-33-21(37-18-10-8-16(9-11-18)24(28,29)30)19(13-34)20(31-33)15-6-5-7-17(12-15)22(2,3)32-38(35,36)14-23(25,26)27/h5-13,32H,4,14H2,1-3H3
InChIKeyLWIKDBLKAFRYDF-UHFFFAOYSA-N
XLogP5.91
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.52
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 52913258) is N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)c(C=O)c1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is LWIKDBLKAFRYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O4S/c1-4-33-21(37-18-10-8-16(9-11-18)24(28,29)30)19(13-34)20(31-33)15-6-5-7-17(12-15)22(2,3)32-38(35,36)14-23(25,26)27/h5-13,32H,4,14H2,1-3H3.
What are the key properties of N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 563.52 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 52913258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).