5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

C28H30F9N5O8 — CID 11714689

IUPAC5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC1CCN(c2cc(N3CCNCC3)ccc2NC(=O)c2ccc(C#N)o2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N5O2.3C2HF3O2/c1-16-6-10-27(11-7-16)20-14-17(26-12-8-24-9-13-26)2-4-19(20)25-22(28)21-5-3-18(15-23)29-21;3*3-2(4,5)1(6)7/h2-5,14,16,24H,6-13H2,1H3,(H,25,28);3*(H,6,7)
InChIKeyKSJNRCSCLPBVIS-UHFFFAOYSA-N
MW735.56 g/mol
LogP4.95
Rot. Bonds4

About 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 11714689) has the molecular formula C28H30F9N5O8 and a molecular weight of 735.56 g/mol. Its IUPAC name is 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID11714689
Molecular FormulaC28H30F9N5O8
Molecular Weight735.56 g/mol
Exact Mass735.20
IUPAC Name5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC1CCN(c2cc(N3CCNCC3)ccc2NC(=O)c2ccc(C#N)o2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N5O2.3C2HF3O2/c1-16-6-10-27(11-7-16)20-14-17(26-12-8-24-9-13-26)2-4-19(20)25-22(28)21-5-3-18(15-23)29-21;3*3-2(4,5)1(6)7/h2-5,14,16,24H,6-13H2,1H3,(H,25,28);3*(H,6,7)
InChIKeyKSJNRCSCLPBVIS-UHFFFAOYSA-N
XLogP4.95
TPSA196.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.56
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 11714689) is 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is CC1CCN(c2cc(N3CCNCC3)ccc2NC(=O)c2ccc(C#N)o2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KSJNRCSCLPBVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.3C2HF3O2/c1-16-6-10-27(11-7-16)20-14-17(26-12-8-24-9-13-26)2-4-19(20)25-22(28)21-5-3-18(15-23)29-21;3*3-2(4,5)1(6)7/h2-5,14,16,24H,6-13H2,1H3,(H,25,28);3*(H,6,7).
What are the key properties of 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 735.56 g/mol, XLogP of 4.95, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11714689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).