5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C27H29F3N2O4S — CID 44525180

IUPAC5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CCCN1Cc1cccc(-c2ccc(C(=O)NCCOc3ccccc3)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N2O2S.C2HF3O2/c1-19-7-6-15-27(19)18-20-8-5-9-21(17-20)23-12-13-24(30-23)25(28)26-14-16-29-22-10-3-2-4-11-22;3-2(4,5)1(6)7/h2-5,8-13,17,19H,6-7,14-16,18H2,1H3,(H,26,28);(H,6,7)
InChIKeyFSSJAKFFCUAHPE-UHFFFAOYSA-N
MW534.60 g/mol
LogP5.84
Rot. Bonds8

About 5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44525180) has the molecular formula C27H29F3N2O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is 5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44525180
Molecular FormulaC27H29F3N2O4S
Molecular Weight534.60 g/mol
Exact Mass534.18
IUPAC Name5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CCCN1Cc1cccc(-c2ccc(C(=O)NCCOc3ccccc3)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N2O2S.C2HF3O2/c1-19-7-6-15-27(19)18-20-8-5-9-21(17-20)23-12-13-24(30-23)25(28)26-14-16-29-22-10-3-2-4-11-22;3-2(4,5)1(6)7/h2-5,8-13,17,19H,6-7,14-16,18H2,1H3,(H,26,28);(H,6,7)
InChIKeyFSSJAKFFCUAHPE-UHFFFAOYSA-N
XLogP5.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44525180) is 5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC1CCCN1Cc1cccc(-c2ccc(C(=O)NCCOc3ccccc3)s2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FSSJAKFFCUAHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S.C2HF3O2/c1-19-7-6-15-27(19)18-20-8-5-9-21(17-20)23-12-13-24(30-23)25(28)26-14-16-29-22-10-3-2-4-11-22;3-2(4,5)1(6)7/h2-5,8-13,17,19H,6-7,14-16,18H2,1H3,(H,26,28);(H,6,7).
What are the key properties of 5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 534.60 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-N-(2-phenoxyethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).