N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide

C30H25F3N4O4S — CID 5115546

IUPACN-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide
SMILESO=C(Nc1c2ccccc2cn1-c1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccco1
InChIInChI=1S/C30H25F3N4O4S/c31-30(32,33)21-8-5-9-22(17-21)35-42(39,40)27-18-23(12-13-25(27)36-14-3-4-15-36)37-19-20-7-1-2-10-24(20)28(37)34-29(38)26-11-6-16-41-26/h1-2,5-13,16-19,35H,3-4,14-15H2,(H,34,38)
InChIKeyFHCJYDRLIFRBDF-UHFFFAOYSA-N
MW594.62 g/mol
LogP6.90
Rot. Bonds7

About N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide

N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide (PubChem CID 5115546) has the molecular formula C30H25F3N4O4S and a molecular weight of 594.62 g/mol. Its IUPAC name is N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide
PubChem CID5115546
Molecular FormulaC30H25F3N4O4S
Molecular Weight594.62 g/mol
Exact Mass594.15
IUPAC NameN-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide
SMILESO=C(Nc1c2ccccc2cn1-c1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccco1
InChIInChI=1S/C30H25F3N4O4S/c31-30(32,33)21-8-5-9-22(17-21)35-42(39,40)27-18-23(12-13-25(27)36-14-3-4-15-36)37-19-20-7-1-2-10-24(20)28(37)34-29(38)26-11-6-16-41-26/h1-2,5-13,16-19,35H,3-4,14-15H2,(H,34,38)
InChIKeyFHCJYDRLIFRBDF-UHFFFAOYSA-N
XLogP6.90
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[(furan-2-carbonylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2084455
4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide
CID 3621079
N-[3-(trifluoromethyl)phenyl]naphthalene-1-sulfonamide
CID 3814100
N-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]furan-2-carboxamide
CID 42990181
N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide
CID 46820133
2-fluoro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 5088355
N-[1-(furan-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 171357293
N-(2-fluoro-5-piperidin-1-ylphenyl)furan-2-carboxamide
CID 110362234
N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 129032652
2-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 20959316
N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 1065454
N'-[3-(trifluoromethyl)phenyl]sulfonylfuran-2-carbohydrazide
CID 8616858

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide?
The IUPAC name of N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide (CID 5115546) is N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide?
The canonical SMILES for N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide is O=C(Nc1c2ccccc2cn1-c1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccco1.
What is the InChIKey of N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide?
The InChIKey is FHCJYDRLIFRBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O4S/c31-30(32,33)21-8-5-9-22(17-21)35-42(39,40)27-18-23(12-13-25(27)36-14-3-4-15-36)37-19-20-7-1-2-10-24(20)28(37)34-29(38)26-11-6-16-41-26/h1-2,5-13,16-19,35H,3-4,14-15H2,(H,34,38).
What are the key properties of N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide?
N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide has a molecular weight of 594.62 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]isoindol-1-yl]furan-2-carboxamide is sourced from PubChem (CID 5115546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).