N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide

C31H40F2N2O5 — CID 10076452

IUPACN-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide
SMILESCOc1cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)C[C@@H]2CCCN2CC2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C31H40F2N2O5/c1-21(14-23-7-8-25(32)17-27(23)33)18-35(20-26-6-5-11-34(26)19-22-9-12-40-13-10-22)31(36)24-15-28(37-2)30(39-4)29(16-24)38-3/h7-8,14-17,22,26H,5-6,9-13,18-20H2,1-4H3/b21-14+/t26-/m0/s1
InChIKeyXWMMKVSXSZJNNT-SOKSQLDISA-N
MW558.67 g/mol
LogP5.43
Rot. Bonds11

About N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide

N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide (PubChem CID 10076452) has the molecular formula C31H40F2N2O5 and a molecular weight of 558.67 g/mol. Its IUPAC name is N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide
PubChem CID10076452
Molecular FormulaC31H40F2N2O5
Molecular Weight558.67 g/mol
Exact Mass558.29
IUPAC NameN-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide
SMILESCOc1cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)C[C@@H]2CCCN2CC2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C31H40F2N2O5/c1-21(14-23-7-8-25(32)17-27(23)33)18-35(20-26-6-5-11-34(26)19-22-9-12-40-13-10-22)31(36)24-15-28(37-2)30(39-4)29(16-24)38-3/h7-8,14-17,22,26H,5-6,9-13,18-20H2,1-4H3/b21-14+/t26-/m0/s1
InChIKeyXWMMKVSXSZJNNT-SOKSQLDISA-N
XLogP5.43
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide (CID 10076452) is N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide is COc1cc(C(=O)N(C/C(C)=C/c2ccc(F)cc2F)C[C@@H]2CCCN2CC2CCOCC2)cc(OC)c1OC.
What is the InChIKey of N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is XWMMKVSXSZJNNT-SOKSQLDISA-N. The full InChI is InChI=1S/C31H40F2N2O5/c1-21(14-23-7-8-25(32)17-27(23)33)18-35(20-26-6-5-11-34(26)19-22-9-12-40-13-10-22)31(36)24-15-28(37-2)30(39-4)29(16-24)38-3/h7-8,14-17,22,26H,5-6,9-13,18-20H2,1-4H3/b21-14+/t26-/m0/s1.
What are the key properties of N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide?
N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 558.67 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 10076452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).