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

C23H28ClF3N2O4S — CID 44526576

IUPACN-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC(Oc2ccc(NC(=O)c3ccsc3)cc2Cl)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27ClN2O2S.C2HF3O2/c1-15(2)5-9-24-10-6-18(7-11-24)26-20-4-3-17(13-19(20)22)23-21(25)16-8-12-27-14-16;3-2(4,5)1(6)7/h3-4,8,12-15,18H,5-7,9-11H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyXYLBDKGOCOSNQO-UHFFFAOYSA-N
MW521.00 g/mol
LogP6.18
Rot. Bonds7

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

N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526576) 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-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526576
Molecular FormulaC23H28ClF3N2O4S
Molecular Weight521.00 g/mol
Exact Mass520.14
IUPAC NameN-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC(Oc2ccc(NC(=O)c3ccsc3)cc2Cl)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27ClN2O2S.C2HF3O2/c1-15(2)5-9-24-10-6-18(7-11-24)26-20-4-3-17(13-19(20)22)23-21(25)16-8-12-27-14-16;3-2(4,5)1(6)7/h3-4,8,12-15,18H,5-7,9-11H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyXYLBDKGOCOSNQO-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-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526576) is N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CCN1CCC(Oc2ccc(NC(=O)c3ccsc3)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-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XYLBDKGOCOSNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2S.C2HF3O2/c1-15(2)5-9-24-10-6-18(7-11-24)26-20-4-3-17(13-19(20)22)23-21(25)16-8-12-27-14-16;3-2(4,5)1(6)7/h3-4,8,12-15,18H,5-7,9-11H2,1-2H3,(H,23,25);(H,6,7).
What are the key properties of N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-chloro-4-[1-(3-methylbutyl)piperidin-4-yl]oxyphenyl]thiophene-3-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-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).