N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide

C36H32F10N4O7S2 — CID 157413001

IUPACN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1cccc(C(F)(F)F)c1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)F)cc1F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F6N2O4S.C17H16F4N2O3S/c1-32(30,31)27(14-4-2-3-13(8-14)19(23,24)25)10-12-6-5-11(7-15(12)20)16(28)9-26-18(29)17(21)22;1-27(25,26)23(14-4-2-3-13(8-14)17(19,20)21)10-12-6-5-11(7-15(12)18)16(24)9-22/h2-8,17H,9-10H2,1H3,(H,26,29);2-8H,9-10,22H2,1H3
InChIKeyBOMXBUPUAYPEMY-UHFFFAOYSA-N
MW886.79 g/mol
LogP6.33
Rot. Bonds14

About N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide (PubChem CID 157413001) has the molecular formula C36H32F10N4O7S2 and a molecular weight of 886.79 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide
PubChem CID157413001
Molecular FormulaC36H32F10N4O7S2
Molecular Weight886.79 g/mol
Exact Mass886.16
IUPAC NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1cccc(C(F)(F)F)c1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)F)cc1F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F6N2O4S.C17H16F4N2O3S/c1-32(30,31)27(14-4-2-3-13(8-14)19(23,24)25)10-12-6-5-11(7-15(12)20)16(28)9-26-18(29)17(21)22;1-27(25,26)23(14-4-2-3-13(8-14)17(19,20)21)10-12-6-5-11(7-15(12)18)16(24)9-22/h2-8,17H,9-10H2,1H3,(H,26,29);2-8H,9-10,22H2,1H3
InChIKeyBOMXBUPUAYPEMY-UHFFFAOYSA-N
XLogP6.33
TPSA164.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.79
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide?
The IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide (CID 157413001) is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide is CS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1cccc(C(F)(F)F)c1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)F)cc1F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide?
The InChIKey is BOMXBUPUAYPEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O4S.C17H16F4N2O3S/c1-32(30,31)27(14-4-2-3-13(8-14)19(23,24)25)10-12-6-5-11(7-15(12)20)16(28)9-26-18(29)17(21)22;1-27(25,26)23(14-4-2-3-13(8-14)17(19,20)21)10-12-6-5-11(7-15(12)18)16(24)9-22/h2-8,17H,9-10H2,1H3,(H,26,29);2-8H,9-10,22H2,1H3.
What are the key properties of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide?
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide has a molecular weight of 886.79 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-3-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide is sourced from PubChem (CID 157413001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).