2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide

C22H25F4N3O3S — CID 25063673

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H25F4N3O3S/c1-14(15-6-8-19(18(23)11-15)28-33(2,31)32)21(30)27-13-16-5-7-17(22(24,25)26)12-20(16)29-9-3-4-10-29/h5-8,11-12,14,28H,3-4,9-10,13H2,1-2H3,(H,27,30)
InChIKeyCSRLGIFIIUCCJZ-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.24
Rot. Bonds7

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 25063673) has the molecular formula C22H25F4N3O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID25063673
Molecular FormulaC22H25F4N3O3S
Molecular Weight487.52 g/mol
Exact Mass487.16
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H25F4N3O3S/c1-14(15-6-8-19(18(23)11-15)28-33(2,31)32)21(30)27-13-16-5-7-17(22(24,25)26)12-20(16)29-9-3-4-10-29/h5-8,11-12,14,28H,3-4,9-10,13H2,1-2H3,(H,27,30)
InChIKeyCSRLGIFIIUCCJZ-UHFFFAOYSA-N
XLogP4.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 25063673) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is CSRLGIFIIUCCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O3S/c1-14(15-6-8-19(18(23)11-15)28-33(2,31)32)21(30)27-13-16-5-7-17(22(24,25)26)12-20(16)29-9-3-4-10-29/h5-8,11-12,14,28H,3-4,9-10,13H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 487.52 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 25063673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).