N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide

C17H16F7N3O4S — CID 154682223

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide
SMILESCn1cc(S(N)=O)c(OCCC(O)C(F)(F)F)c1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F7N3O4S/c1-27-7-11(32(25)30)14(31-5-4-12(28)17(22,23)24)13(27)15(29)26-8-2-3-10(18)9(6-8)16(19,20)21/h2-3,6-7,12,28H,4-5,25H2,1H3,(H,26,29)
InChIKeyKACZTYPYBZERNH-UHFFFAOYSA-N
MW491.39 g/mol
LogP3.11
Rot. Bonds7

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide (PubChem CID 154682223) has the molecular formula C17H16F7N3O4S and a molecular weight of 491.39 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide
PubChem CID154682223
Molecular FormulaC17H16F7N3O4S
Molecular Weight491.39 g/mol
Exact Mass491.07
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide
SMILESCn1cc(S(N)=O)c(OCCC(O)C(F)(F)F)c1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F7N3O4S/c1-27-7-11(32(25)30)14(31-5-4-12(28)17(22,23)24)13(27)15(29)26-8-2-3-10(18)9(6-8)16(19,20)21/h2-3,6-7,12,28H,4-5,25H2,1H3,(H,26,29)
InChIKeyKACZTYPYBZERNH-UHFFFAOYSA-N
XLogP3.11
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentanol;N-(3,4-difluorophenyl)-3-methoxy-1-methyl-4-sulfinamoylpyrrole-2-carboxamide
CID 153400946
N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide
CID 154682030
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-hydroxy-3-methylpent-4-enoxy)-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 155062075
4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate
CID 139471080
3-ethyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682083
ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954016
(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
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
[(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium
CID 162614474
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(1-hydroxybut-2-ynyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682282
(2S)-2-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]butanamide
CID 79022999

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide (CID 154682223) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide is Cn1cc(S(N)=O)c(OCCC(O)C(F)(F)F)c1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide?
The InChIKey is KACZTYPYBZERNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F7N3O4S/c1-27-7-11(32(25)30)14(31-5-4-12(28)17(22,23)24)13(27)15(29)26-8-2-3-10(18)9(6-8)16(19,20)21/h2-3,6-7,12,28H,4-5,25H2,1H3,(H,26,29).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide has a molecular weight of 491.39 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide is sourced from PubChem (CID 154682223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).