carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

C55H52F6N10O5 — CID 158391516

About carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 158391516) has the molecular formula C55H52F6N10O5 and a molecular weight of 1047.07 g/mol. Its IUPAC name is carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
• PubChem CID: 158391516
• Molecular Formula: C55H52F6N10O5
• Molecular Weight: 1047.07 g/mol
• Exact Mass: 1046.40
• IUPAC Name: carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccncc2)o1.Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1.O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccncc2)o1.O=C=O
• InChI: InChI=1S/C27H24F3N5O2.C17H19F3N4.C10H9NO.CO2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19;18-17(19,20)13-4-5-16(15(21)11-13)24-9-7-23(8-10-24)12-14-3-1-2-6-22-14;1-8-2-3-10(12-8)9-4-6-11-7-5-9;2-1-3/h1-12,17H,13-16,18H2,(H,33,36);1-6,11H,7-10,12,21H2;2-7H,1H3
• InChIKey: GXADEJROASEMOV-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 180.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.07
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?

The IUPAC name of carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 158391516) is carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?

The canonical SMILES for carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is Cc1ccc(-c2ccncc2)o1.Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1.O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccncc2)o1.O=C=O.

What is the InChIKey of carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?

The InChIKey is GXADEJROASEMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2.C17H19F3N4.C10H9NO.CO2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19;18-17(19,20)13-4-5-16(15(21)11-13)24-9-7-23(8-10-24)12-14-3-1-2-6-22-14;1-8-2-3-10(12-8)9-4-6-11-7-5-9;2-1-3/h1-12,17H,13-16,18H2,(H,33,36);1-6,11H,7-10,12,21H2;2-7H,1H3;.

What are the key properties of carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?

carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 1047.07 g/mol, XLogP of 10.40, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;4-(5-methylfuran-2-yl)pyridine;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)aniline;5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 158391516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).