N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide

C21H21F3N2O4 — CID 71796797

IUPACN-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCC1CCN(C(=O)/C=C/c2ccco2)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)30-18-5-3-16(4-6-18)20(28)25-14-15-9-11-26(12-10-15)19(27)8-7-17-2-1-13-29-17/h1-8,13,15H,9-12,14H2,(H,25,28)/b8-7+
InChIKeyKPXFCEBBCDTZLO-BQYQJAHWSA-N
MW422.40 g/mol
LogP3.86
Rot. Bonds6

About N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide

N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 71796797) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide
PubChem CID71796797
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC NameN-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCC1CCN(C(=O)/C=C/c2ccco2)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)30-18-5-3-16(4-6-18)20(28)25-14-15-9-11-26(12-10-15)19(27)8-7-17-2-1-13-29-17/h1-8,13,15H,9-12,14H2,(H,25,28)/b8-7+
InChIKeyKPXFCEBBCDTZLO-BQYQJAHWSA-N
XLogP3.86
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide (CID 71796797) is N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide is O=C(NCC1CCN(C(=O)/C=C/c2ccco2)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is KPXFCEBBCDTZLO-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c22-21(23,24)30-18-5-3-16(4-6-18)20(28)25-14-15-9-11-26(12-10-15)19(27)8-7-17-2-1-13-29-17/h1-8,13,15H,9-12,14H2,(H,25,28)/b8-7+.
What are the key properties of N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide?
N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 422.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 71796797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).