4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C27H28ClF3N2O3S — CID 44527262

IUPAC4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC(CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClN2OS.C2HF3O2/c1-2-18-7-9-19(10-8-18)15-28-12-11-20(16-28)14-27-25(29)24-13-21(17-30-24)22-5-3-4-6-23(22)26;3-2(4,5)1(6)7/h3-10,13,17,20H,2,11-12,14-16H2,1H3,(H,27,29);(H,6,7)
InChIKeyVIYGUJVUDTZEJP-UHFFFAOYSA-N
MW553.05 g/mol
LogP6.52
Rot. Bonds7

About 4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527262) has the molecular formula C27H28ClF3N2O3S and a molecular weight of 553.05 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527262
Molecular FormulaC27H28ClF3N2O3S
Molecular Weight553.05 g/mol
Exact Mass552.15
IUPAC Name4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC(CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClN2OS.C2HF3O2/c1-2-18-7-9-19(10-8-18)15-28-12-11-20(16-28)14-27-25(29)24-13-21(17-30-24)22-5-3-4-6-23(22)26;3-2(4,5)1(6)7/h3-10,13,17,20H,2,11-12,14-16H2,1H3,(H,27,29);(H,6,7)
InChIKeyVIYGUJVUDTZEJP-UHFFFAOYSA-N
XLogP6.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527262) is 4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CCc1ccc(CN2CCC(CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VIYGUJVUDTZEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2OS.C2HF3O2/c1-2-18-7-9-19(10-8-18)15-28-12-11-20(16-28)14-27-25(29)24-13-21(17-30-24)22-5-3-4-6-23(22)26;3-2(4,5)1(6)7/h3-10,13,17,20H,2,11-12,14-16H2,1H3,(H,27,29);(H,6,7).
What are the key properties of 4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 553.05 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).