2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C22H26F3N3O4S — CID 24665025

IUPAC2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C22H26F3N3O4S/c1-16(27(2)15-17-7-3-4-8-20(17)32-22(23,24)25)21(29)26-18-9-11-19(12-10-18)33(30,31)28-13-5-6-14-28/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,26,29)
InChIKeyWZSYSKAYNLVRKT-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.83
Rot. Bonds8

About 2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 24665025) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID24665025
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC Name2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C22H26F3N3O4S/c1-16(27(2)15-17-7-3-4-8-20(17)32-22(23,24)25)21(29)26-18-9-11-19(12-10-18)33(30,31)28-13-5-6-14-28/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,26,29)
InChIKeyWZSYSKAYNLVRKT-UHFFFAOYSA-N
XLogP3.83
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8517812
(2R)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8516869
2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 45356007
N-(3-methylphenyl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanamide
CID 55543882
(2R)-2-[methyl(thiophen-3-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9054681
(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 135952221
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 25161608
2-[(2-chlorophenyl)methyl-methylamino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55361761
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate
CID 7874721
2-[(2-fluorophenyl)methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 4845097
(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8718360
(2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7509820

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 24665025) is 2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is WZSYSKAYNLVRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-16(27(2)15-17-7-3-4-8-20(17)32-22(23,24)25)21(29)26-18-9-11-19(12-10-18)33(30,31)28-13-5-6-14-28/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,26,29).
What are the key properties of 2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 485.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 24665025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).