N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide

C20H22F3N3O3 — CID 46820133

IUPACN-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide
SMILESO=C(CCCNC(=O)c1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)14-7-8-16(26-10-1-2-11-26)15(13-14)25-18(27)6-3-9-24-19(28)17-5-4-12-29-17/h4-5,7-8,12-13H,1-3,6,9-11H2,(H,24,28)(H,25,27)
InChIKeyNHZKKABHBRCBLD-UHFFFAOYSA-N
MW409.41 g/mol
LogP4.05
Rot. Bonds7

About N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide

N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide (PubChem CID 46820133) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide
PubChem CID46820133
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC NameN-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide
SMILESO=C(CCCNC(=O)c1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)14-7-8-16(26-10-1-2-11-26)15(13-14)25-18(27)6-3-9-24-19(28)17-5-4-12-29-17/h4-5,7-8,12-13H,1-3,6,9-11H2,(H,24,28)(H,25,27)
InChIKeyNHZKKABHBRCBLD-UHFFFAOYSA-N
XLogP4.05
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide
CID 26725768
2-methyl-N-[3-oxo-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]propyl]cyclopropane-1-carboxamide
CID 55668904
2-(3-fluorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 55380507
N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 129032652
methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate
CID 108808751
N-[4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butyl]furan-2-carboxamide
CID 30267377
N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]furan-2-carboxamide
CID 2521701
2-(methylamino)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119830300
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146131067
1-(furan-3-ylmethyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 47039016
2-(methylamino)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828236
2-(4-aminophenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828224

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide?
The IUPAC name of N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide (CID 46820133) is N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide?
The canonical SMILES for N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide is O=C(CCCNC(=O)c1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCCC1.
What is the InChIKey of N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide?
The InChIKey is NHZKKABHBRCBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c21-20(22,23)14-7-8-16(26-10-1-2-11-26)15(13-14)25-18(27)6-3-9-24-19(28)17-5-4-12-29-17/h4-5,7-8,12-13H,1-3,6,9-11H2,(H,24,28)(H,25,27).
What are the key properties of N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide?
N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide has a molecular weight of 409.41 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butyl]furan-2-carboxamide is sourced from PubChem (CID 46820133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).