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

C26H27F3N2O4S — CID 44526606

IUPACN-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N2O2S.C2HF3O2/c1-18-16-20(25-24(27)23-8-5-15-29-23)9-10-22(18)28-21-11-13-26(14-12-21)17-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-10,15-16,21H,11-14,17H2,1H3,(H,25,27);(H,6,7)
InChIKeySFRRCNDXKGMKCJ-UHFFFAOYSA-N
MW520.57 g/mol
LogP5.99
Rot. Bonds6

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

N-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526606) has the molecular formula C26H27F3N2O4S and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526606
Molecular FormulaC26H27F3N2O4S
Molecular Weight520.57 g/mol
Exact Mass520.16
IUPAC NameN-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N2O2S.C2HF3O2/c1-18-16-20(25-24(27)23-8-5-15-29-23)9-10-22(18)28-21-11-13-26(14-12-21)17-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-10,15-16,21H,11-14,17H2,1H3,(H,25,27);(H,6,7)
InChIKeySFRRCNDXKGMKCJ-UHFFFAOYSA-N
XLogP5.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.99
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-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526606) is N-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SFRRCNDXKGMKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S.C2HF3O2/c1-18-16-20(25-24(27)23-8-5-15-29-23)9-10-22(18)28-21-11-13-26(14-12-21)17-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-10,15-16,21H,11-14,17H2,1H3,(H,25,27);(H,6,7).
What are the key properties of N-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 520.57 g/mol, XLogP of 5.99, 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-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).