N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

C28H35F3N4O4S — CID 52914351

IUPACN-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]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)cc1Oc1ccc(CNCC2CCCO2)cc1
InChIInChI=1S/C28H35F3N4O4S/c1-4-35-26(39-23-12-10-20(11-13-23)17-32-18-24-9-6-14-38-24)16-25(33-35)21-7-5-8-22(15-21)27(2,3)34-40(36,37)19-28(29,30)31/h5,7-8,10-13,15-16,24,32,34H,4,6,9,14,17-19H2,1-3H3
InChIKeyWEULOGUCAUGTEC-UHFFFAOYSA-N
MW580.67 g/mol
LogP5.35
Rot. Bonds12

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

N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 52914351) has the molecular formula C28H35F3N4O4S and a molecular weight of 580.67 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID52914351
Molecular FormulaC28H35F3N4O4S
Molecular Weight580.67 g/mol
Exact Mass580.23
IUPAC NameN-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]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)cc1Oc1ccc(CNCC2CCCO2)cc1
InChIInChI=1S/C28H35F3N4O4S/c1-4-35-26(39-23-12-10-20(11-13-23)17-32-18-24-9-6-14-38-24)16-25(33-35)21-7-5-8-22(15-21)27(2,3)34-40(36,37)19-28(29,30)31/h5,7-8,10-13,15-16,24,32,34H,4,6,9,14,17-19H2,1-3H3
InChIKeyWEULOGUCAUGTEC-UHFFFAOYSA-N
XLogP5.35
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 52914351) is N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]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)cc1Oc1ccc(CNCC2CCCO2)cc1.
What is the InChIKey of N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is WEULOGUCAUGTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O4S/c1-4-35-26(39-23-12-10-20(11-13-23)17-32-18-24-9-6-14-38-24)16-25(33-35)21-7-5-8-22(15-21)27(2,3)34-40(36,37)19-28(29,30)31/h5,7-8,10-13,15-16,24,32,34H,4,6,9,14,17-19H2,1-3H3.
What are the key properties of N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 580.67 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 52914351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).