3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide

C25H26FN3O2S — CID 87603974

IUPAC3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
SMILESCc1cc(C)c(N2CCCC2)c(C)c1NC(=O)c1sccc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O2S/c1-15-14-16(2)22(29-11-4-5-12-29)17(3)21(15)28-25(31)23-20(10-13-32-23)27-24(30)18-6-8-19(26)9-7-18/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyQRXJQIRENQUWMB-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.92
Rot. Bonds5

About 3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide

3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide (PubChem CID 87603974) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
PubChem CID87603974
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC Name3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
SMILESCc1cc(C)c(N2CCCC2)c(C)c1NC(=O)c1sccc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O2S/c1-15-14-16(2)22(29-11-4-5-12-29)17(3)21(15)28-25(31)23-20(10-13-32-23)27-24(30)18-6-8-19(26)9-7-18/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyQRXJQIRENQUWMB-UHFFFAOYSA-N
XLogP5.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 87604418
4-phenyl-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)benzamide
CID 59643639
3-[(3-fluorophenyl)sulfinylamino]-N-(2,4,6-trimethyl-3-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 143785127
3-(benzenesulfonamido)-N-(2,4,6-trimethyl-3-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 87603776
3-hydroxy-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)benzamide
CID 59643693
3-chloro-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)benzamide
CID 59643744
3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-N-(2,4,6-trimethyl-3-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 25252988
3-[[4-(trifluoromethoxy)phenyl]sulfamoyl]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide
CID 87604038
3-[(4-chloro-2-methylphenyl)sulfinylamino]-N-(2,4,6-trimethyl-3-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 143785114
4-fluoro-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092338
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-fluorobenzamide
CID 1252929
N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-fluorobenzamide
CID 24789878

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide?
The IUPAC name of 3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide (CID 87603974) is 3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide is Cc1cc(C)c(N2CCCC2)c(C)c1NC(=O)c1sccc1NC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide?
The InChIKey is QRXJQIRENQUWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-15-14-16(2)22(29-11-4-5-12-29)17(3)21(15)28-25(31)23-20(10-13-32-23)27-24(30)18-6-8-19(26)9-7-18/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of 3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide?
3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorobenzoyl)amino]-N-(2,4,6-trimethyl-3-pyrrolidin-1-ylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 87603974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).