N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide

C26H23F3N4O2 — CID 46090784

IUPACN-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
SMILESO=C(NCc1ccco1)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C26H23F3N4O2/c27-26(28,29)18-5-3-6-19(15-18)32-10-12-33(13-11-32)24-16-22(21-8-1-2-9-23(21)31-24)25(34)30-17-20-7-4-14-35-20/h1-9,14-16H,10-13,17H2,(H,30,34)
InChIKeyMBVXNVWIUMXQAX-UHFFFAOYSA-N
MW480.49 g/mol
LogP5.10
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide

N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide (PubChem CID 46090784) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
PubChem CID46090784
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC NameN-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
SMILESO=C(NCc1ccco1)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C26H23F3N4O2/c27-26(28,29)18-5-3-6-19(15-18)32-10-12-33(13-11-32)24-16-22(21-8-1-2-9-23(21)31-24)25(34)30-17-20-7-4-14-35-20/h1-9,14-16H,10-13,17H2,(H,30,34)
InChIKeyMBVXNVWIUMXQAX-UHFFFAOYSA-N
XLogP5.10
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide (CID 46090784) is N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide is O=C(NCc1ccco1)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The InChIKey is MBVXNVWIUMXQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c27-26(28,29)18-5-3-6-19(15-18)32-10-12-33(13-11-32)24-16-22(21-8-1-2-9-23(21)31-24)25(34)30-17-20-7-4-14-35-20/h1-9,14-16H,10-13,17H2,(H,30,34).
What are the key properties of N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 46090784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).