5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide

C23H19ClF3N3O2S — CID 17115725

IUPAC5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C23H19ClF3N3O2S/c24-16-5-3-4-14(12-16)19-8-9-20(32-19)21(31)29-22(33)28-17-13-15(23(25,26)27)6-7-18(17)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H2,28,29,31,33)
InChIKeyOAXJEDJHQAGPMA-UHFFFAOYSA-N
MW493.94 g/mol
LogP6.35
Rot. Bonds4

About 5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide

5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17115725) has the molecular formula C23H19ClF3N3O2S and a molecular weight of 493.94 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17115725
Molecular FormulaC23H19ClF3N3O2S
Molecular Weight493.94 g/mol
Exact Mass493.08
IUPAC Name5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C23H19ClF3N3O2S/c24-16-5-3-4-14(12-16)19-8-9-20(32-19)21(31)29-22(33)28-17-13-15(23(25,26)27)6-7-18(17)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H2,28,29,31,33)
InChIKeyOAXJEDJHQAGPMA-UHFFFAOYSA-N
XLogP6.35
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115728
5-(3-chlorophenyl)-N-(2-piperidin-1-ylphenyl)furan-2-carboxamide
CID 3656622
5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3915278
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317476
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915
5-(3,4-dichlorophenyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 17117719
2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 979258
5-(2,3-dichlorophenyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 17117717
5-(methylsulfamoyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 55676456
(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 17115724
5-bromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 1288515
5-methylsulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 86944084

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide (CID 17115725) is 5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is OAXJEDJHQAGPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O2S/c24-16-5-3-4-14(12-16)19-8-9-20(32-19)21(31)29-22(33)28-17-13-15(23(25,26)27)6-7-18(17)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H2,28,29,31,33).
What are the key properties of 5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 493.94 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17115725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).