5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

C28H25F3N4O2 — CID 118464775

IUPAC5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccccc2)o1
InChIInChI=1S/C28H25F3N4O2/c29-28(30,31)21-9-10-24(35-16-14-34(15-17-35)19-22-8-4-5-13-32-22)23(18-21)33-27(36)26-12-11-25(37-26)20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,33,36)
InChIKeyVQZNLKDPMIHQML-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.93
Rot. Bonds6

About 5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 118464775) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID118464775
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC Name5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccccc2)o1
InChIInChI=1S/C28H25F3N4O2/c29-28(30,31)21-9-10-24(35-16-14-34(15-17-35)19-22-8-4-5-13-32-22)23(18-21)33-27(36)26-12-11-25(37-26)20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,33,36)
InChIKeyVQZNLKDPMIHQML-UHFFFAOYSA-N
XLogP5.93
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 118464775) is 5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccccc2)o1.
What is the InChIKey of 5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is VQZNLKDPMIHQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c29-28(30,31)21-9-10-24(35-16-14-34(15-17-35)19-22-8-4-5-13-32-22)23(18-21)33-27(36)26-12-11-25(37-26)20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,33,36).
What are the key properties of 5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 118464775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).