N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C23H28ClF3N2O4S — CID 44526578

IUPACN-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC(Oc2ccc(NC(=O)c3cccs3)cc2Cl)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27ClN2O2S.C2HF3O2/c1-15(2)7-10-24-11-8-17(9-12-24)26-19-6-5-16(14-18(19)22)23-21(25)20-4-3-13-27-20;3-2(4,5)1(6)7/h3-6,13-15,17H,7-12H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyIDYXCLXQAQAEBS-UHFFFAOYSA-N
MW521.00 g/mol
LogP6.18
Rot. Bonds7

About N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526578) has the molecular formula C23H28ClF3N2O4S and a molecular weight of 521.00 g/mol. Its IUPAC name is N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526578
Molecular FormulaC23H28ClF3N2O4S
Molecular Weight521.00 g/mol
Exact Mass520.14
IUPAC NameN-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC(Oc2ccc(NC(=O)c3cccs3)cc2Cl)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27ClN2O2S.C2HF3O2/c1-15(2)7-10-24-11-8-17(9-12-24)26-19-6-5-16(14-18(19)22)23-21(25)20-4-3-13-27-20;3-2(4,5)1(6)7/h3-6,13-15,17H,7-12H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyIDYXCLXQAQAEBS-UHFFFAOYSA-N
XLogP6.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.00
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526578) is N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CCN1CCC(Oc2ccc(NC(=O)c3cccs3)cc2Cl)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IDYXCLXQAQAEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2S.C2HF3O2/c1-15(2)7-10-24-11-8-17(9-12-24)26-19-6-5-16(14-18(19)22)23-21(25)20-4-3-13-27-20;3-2(4,5)1(6)7/h3-6,13-15,17H,7-12H2,1-2H3,(H,23,25);(H,6,7).
What are the key properties of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.00 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).