N-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

C25H28F2N2O2S — CID 45174068

IUPACN-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
SMILESCN(C(=O)C1CC1)C(Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C25H28F2N2O2S/c1-28(25(31)18-4-5-18)23(15-19-6-7-20(26)16-22(19)27)17-10-12-29(13-11-17)24(30)9-8-21-3-2-14-32-21/h2-3,6-9,14,16-18,23H,4-5,10-13,15H2,1H3/b9-8+
InChIKeyVSQPGJZVJAQKHM-CMDGGOBGSA-N
MW458.57 g/mol
LogP4.76
Rot. Bonds7

About N-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

N-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide (PubChem CID 45174068) has the molecular formula C25H28F2N2O2S and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
PubChem CID45174068
Molecular FormulaC25H28F2N2O2S
Molecular Weight458.57 g/mol
Exact Mass458.18
IUPAC NameN-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
SMILESCN(C(=O)C1CC1)C(Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C25H28F2N2O2S/c1-28(25(31)18-4-5-18)23(15-19-6-7-20(26)16-22(19)27)17-10-12-29(13-11-17)24(30)9-8-21-3-2-14-32-21/h2-3,6-9,14,16-18,23H,4-5,10-13,15H2,1H3/b9-8+
InChIKeyVSQPGJZVJAQKHM-CMDGGOBGSA-N
XLogP4.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide?
The IUPAC name of N-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide (CID 45174068) is N-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide is CN(C(=O)C1CC1)C(Cc1ccc(F)cc1F)C1CCN(C(=O)/C=C/c2cccs2)CC1.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide?
The InChIKey is VSQPGJZVJAQKHM-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H28F2N2O2S/c1-28(25(31)18-4-5-18)23(15-19-6-7-20(26)16-22(19)27)17-10-12-29(13-11-17)24(30)9-8-21-3-2-14-32-21/h2-3,6-9,14,16-18,23H,4-5,10-13,15H2,1H3/b9-8+.
What are the key properties of N-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide?
N-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide has a molecular weight of 458.57 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 45174068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).