1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C23H23Cl2F3N4O7S2 — CID 68914679

IUPAC1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(-c2cnc(N3CCC(C(=O)NS(=O)(=O)c4ccc(Cl)s4)CC3)c(Cl)c2CO)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22Cl2N4O5S2.C2HF3O2/c1-2-13-9-25-21(32-13)14-10-24-19(18(23)15(14)11-28)27-7-5-12(6-8-27)20(29)26-34(30,31)17-4-3-16(22)33-17;3-2(4,5)1(6)7/h3-4,9-10,12,28H,2,5-8,11H2,1H3,(H,26,29);(H,6,7)
InChIKeyLMEYUEIIZHGSJD-UHFFFAOYSA-N
MW659.49 g/mol
LogP4.51
Rot. Bonds7

About 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68914679) has the molecular formula C23H23Cl2F3N4O7S2 and a molecular weight of 659.49 g/mol. Its IUPAC name is 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68914679
Molecular FormulaC23H23Cl2F3N4O7S2
Molecular Weight659.49 g/mol
Exact Mass658.03
IUPAC Name1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(-c2cnc(N3CCC(C(=O)NS(=O)(=O)c4ccc(Cl)s4)CC3)c(Cl)c2CO)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22Cl2N4O5S2.C2HF3O2/c1-2-13-9-25-21(32-13)14-10-24-19(18(23)15(14)11-28)27-7-5-12(6-8-27)20(29)26-34(30,31)17-4-3-16(22)33-17;3-2(4,5)1(6)7/h3-4,9-10,12,28H,2,5-8,11H2,1H3,(H,26,29);(H,6,7)
InChIKeyLMEYUEIIZHGSJD-UHFFFAOYSA-N
XLogP4.51
TPSA162.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.49
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 68914679) is 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CCc1cnc(-c2cnc(N3CCC(C(=O)NS(=O)(=O)c4ccc(Cl)s4)CC3)c(Cl)c2CO)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LMEYUEIIZHGSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O5S2.C2HF3O2/c1-2-13-9-25-21(32-13)14-10-24-19(18(23)15(14)11-28)27-7-5-12(6-8-27)20(29)26-34(30,31)17-4-3-16(22)33-17;3-2(4,5)1(6)7/h3-4,9-10,12,28H,2,5-8,11H2,1H3,(H,26,29);(H,6,7).
What are the key properties of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 659.49 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68914679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).