N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide

C20H21F4N3O5S — CID 155062075

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
SMILESC=CC(C)(O)CCOc1c(S(=O)(=O)N=C)cn(C)c1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F4N3O5S/c1-5-19(2,29)8-9-32-17-15(33(30,31)25-3)11-27(4)16(17)18(28)26-12-6-7-14(21)13(10-12)20(22,23)24/h5-7,10-11,29H,1,3,8-9H2,2,4H3,(H,26,28)
InChIKeyRJDUOVACXRRXFW-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.53
Rot. Bonds9

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide (PubChem CID 155062075) has the molecular formula C20H21F4N3O5S and a molecular weight of 491.46 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
PubChem CID155062075
Molecular FormulaC20H21F4N3O5S
Molecular Weight491.46 g/mol
Exact Mass491.11
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
SMILESC=CC(C)(O)CCOc1c(S(=O)(=O)N=C)cn(C)c1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H21F4N3O5S/c1-5-19(2,29)8-9-32-17-15(33(30,31)25-3)11-27(4)16(17)18(28)26-12-6-7-14(21)13(10-12)20(22,23)24/h5-7,10-11,29H,1,3,8-9H2,2,4H3,(H,26,28)
InChIKeyRJDUOVACXRRXFW-UHFFFAOYSA-N
XLogP3.53
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 155061945
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide
CID 154682223
N-(3-cyano-4-fluorophenyl)-3-[(4R)-4-hydroxyhex-5-enyl]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 154682292
(3R)-3-ethenyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154682110
[(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium
CID 162614474
(3R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1,1-dioxo-3-[(2S)-1,1,1-trifluoro-2-hydroxybut-3-en-2-yl]-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682066
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062092
[5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium
CID 154682286
[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate
CID 155177309
ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954016

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide (CID 155062075) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide is C=CC(C)(O)CCOc1c(S(=O)(=O)N=C)cn(C)c1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide?
The InChIKey is RJDUOVACXRRXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O5S/c1-5-19(2,29)8-9-32-17-15(33(30,31)25-3)11-27(4)16(17)18(28)26-12-6-7-14(21)13(10-12)20(22,23)24/h5-7,10-11,29H,1,3,8-9H2,2,4H3,(H,26,28).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide has a molecular weight of 491.46 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 155062075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).