N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

C24H22ClF3N2O4S — CID 44526568

IUPACN-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccccc3)C2)c(Cl)c1)c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN2O2S.C2HF3O2/c23-20-12-18(24-22(26)17-9-11-28-15-17)6-7-21(20)27-19-8-10-25(14-19)13-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-7,9,11-12,15,19H,8,10,13-14H2,(H,24,26);(H,6,7)
InChIKeyHYXKPYPEUSCOLN-UHFFFAOYSA-N
MW526.96 g/mol
LogP5.94
Rot. Bonds6

About N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526568) has the molecular formula C24H22ClF3N2O4S and a molecular weight of 526.96 g/mol. Its IUPAC name is N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526568
Molecular FormulaC24H22ClF3N2O4S
Molecular Weight526.96 g/mol
Exact Mass526.09
IUPAC NameN-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccccc3)C2)c(Cl)c1)c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN2O2S.C2HF3O2/c23-20-12-18(24-22(26)17-9-11-28-15-17)6-7-21(20)27-19-8-10-25(14-19)13-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-7,9,11-12,15,19H,8,10,13-14H2,(H,24,26);(H,6,7)
InChIKeyHYXKPYPEUSCOLN-UHFFFAOYSA-N
XLogP5.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.96
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526568) is N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccccc3)C2)c(Cl)c1)c1ccsc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HYXKPYPEUSCOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S.C2HF3O2/c23-20-12-18(24-22(26)17-9-11-28-15-17)6-7-21(20)27-19-8-10-25(14-19)13-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-7,9,11-12,15,19H,8,10,13-14H2,(H,24,26);(H,6,7).
What are the key properties of N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 526.96 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-chlorophenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).