N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide

C22H22F3N3O3 — CID 129032643

IUPACN-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccoc3)CC2)o1
InChIInChI=1S/C22H22F3N3O3/c1-15-2-5-20(31-15)21(29)26-18-12-17(22(23,24)25)3-4-19(18)28-9-7-27(8-10-28)13-16-6-11-30-14-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,26,29)
InChIKeyYVIPYWOQAQZMSL-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.77
Rot. Bonds5

About N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide

N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide (PubChem CID 129032643) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide
PubChem CID129032643
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC NameN-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccoc3)CC2)o1
InChIInChI=1S/C22H22F3N3O3/c1-15-2-5-20(31-15)21(29)26-18-12-17(22(23,24)25)3-4-19(18)28-9-7-27(8-10-28)13-16-6-11-30-14-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,26,29)
InChIKeyYVIPYWOQAQZMSL-UHFFFAOYSA-N
XLogP4.77
TPSA61.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide?
The IUPAC name of N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide (CID 129032643) is N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide?
The canonical SMILES for N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccoc3)CC2)o1.
What is the InChIKey of N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide?
The InChIKey is YVIPYWOQAQZMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-15-2-5-20(31-15)21(29)26-18-12-17(22(23,24)25)3-4-19(18)28-9-7-27(8-10-28)13-16-6-11-30-14-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,26,29).
What are the key properties of N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide?
N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(furan-3-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 129032643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).