N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide

C21H22F4N2O4S — CID 55705597

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H22F4N2O4S/c22-17-5-4-16(19(13-17)21(23,24)25)14-26-20(28)8-3-15-1-6-18(7-2-15)32(29,30)27-9-11-31-12-10-27/h1-2,4-7,13H,3,8-12,14H2,(H,26,28)
InChIKeyAMBLLVICWMYTFT-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.11
Rot. Bonds7

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 55705597) has the molecular formula C21H22F4N2O4S and a molecular weight of 474.48 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID55705597
Molecular FormulaC21H22F4N2O4S
Molecular Weight474.48 g/mol
Exact Mass474.12
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H22F4N2O4S/c22-17-5-4-16(19(13-17)21(23,24)25)14-26-20(28)8-3-15-1-6-18(7-2-15)32(29,30)27-9-11-31-12-10-27/h1-2,4-7,13H,3,8-12,14H2,(H,26,28)
InChIKeyAMBLLVICWMYTFT-UHFFFAOYSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203
3-(4-morpholin-4-ylsulfonylphenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 55712353
3-(2-fluorophenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 30506440
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-morpholin-4-ylsulfonylethyl)urea
CID 166182282
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4-phenylbutanamide
CID 55704601
N-[(3-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 27231712
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(2,4,6-trimethoxyphenyl)methyl]propanamide
CID 55806613
1-(benzenesulfonyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 46485716
3-(4-fluorophenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)propanamide
CID 33003807
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 39966777
3-(4-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 27052389

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide (CID 55705597) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is AMBLLVICWMYTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O4S/c22-17-5-4-16(19(13-17)21(23,24)25)14-26-20(28)8-3-15-1-6-18(7-2-15)32(29,30)27-9-11-31-12-10-27/h1-2,4-7,13H,3,8-12,14H2,(H,26,28).
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 474.48 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 55705597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).