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

C25H24ClF3N2O4S — CID 44526610

IUPACN-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccccc3)CC2)c(Cl)c1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23ClN2O2S.C2HF3O2/c24-20-15-18(25-23(27)22-7-4-14-29-22)8-9-21(20)28-19-10-12-26(13-11-19)16-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-9,14-15,19H,10-13,16H2,(H,25,27);(H,6,7)
InChIKeyWYSMOUALVHOPES-UHFFFAOYSA-N
MW540.99 g/mol
LogP6.33
Rot. Bonds6

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

N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526610) has the molecular formula C25H24ClF3N2O4S and a molecular weight of 540.99 g/mol. Its IUPAC name is N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526610
Molecular FormulaC25H24ClF3N2O4S
Molecular Weight540.99 g/mol
Exact Mass540.11
IUPAC NameN-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccccc3)CC2)c(Cl)c1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23ClN2O2S.C2HF3O2/c24-20-15-18(25-23(27)22-7-4-14-29-22)8-9-21(20)28-19-10-12-26(13-11-19)16-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-9,14-15,19H,10-13,16H2,(H,25,27);(H,6,7)
InChIKeyWYSMOUALVHOPES-UHFFFAOYSA-N
XLogP6.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526610) is N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccccc3)CC2)c(Cl)c1)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WYSMOUALVHOPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S.C2HF3O2/c24-20-15-18(25-23(27)22-7-4-14-29-22)8-9-21(20)28-19-10-12-26(13-11-19)16-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h1-9,14-15,19H,10-13,16H2,(H,25,27);(H,6,7).
What are the key properties of N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.99 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).