N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide

C28H25F3N4O2 — CID 118464770

IUPACN-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccc2)CC1)c1ccc(-c2cccnc2)o1
InChIInChI=1S/C28H25F3N4O2/c29-28(30,31)22-8-9-24(35-15-13-34(14-16-35)19-20-5-2-1-3-6-20)23(17-22)33-27(36)26-11-10-25(37-26)21-7-4-12-32-18-21/h1-12,17-18H,13-16,19H2,(H,33,36)
InChIKeyIGPHZIDDGJQPJG-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.93
Rot. Bonds6

About N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide

N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide (PubChem CID 118464770) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide
PubChem CID118464770
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccc2)CC1)c1ccc(-c2cccnc2)o1
InChIInChI=1S/C28H25F3N4O2/c29-28(30,31)22-8-9-24(35-15-13-34(14-16-35)19-20-5-2-1-3-6-20)23(17-22)33-27(36)26-11-10-25(37-26)21-7-4-12-32-18-21/h1-12,17-18H,13-16,19H2,(H,33,36)
InChIKeyIGPHZIDDGJQPJG-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 N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide (CID 118464770) is N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccc2)CC1)c1ccc(-c2cccnc2)o1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide?
The InChIKey is IGPHZIDDGJQPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c29-28(30,31)22-8-9-24(35-15-13-34(14-16-35)19-20-5-2-1-3-6-20)23(17-22)33-27(36)26-11-10-25(37-26)21-7-4-12-32-18-21/h1-12,17-18H,13-16,19H2,(H,33,36).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide?
N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-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 N-[2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-pyridin-3-ylfuran-2-carboxamide is sourced from PubChem (CID 118464770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).