N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

C27H34F2N2O4 — CID 59052142

IUPACN-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C27H34F2N2O4/c1-18(13-19-8-9-21(28)16-23(19)29)17-31(12-10-22-7-6-11-30(22)2)27(32)20-14-24(33-3)26(35-5)25(15-20)34-4/h8-9,13-16,22H,6-7,10-12,17H2,1-5H3/b18-13+
InChIKeyDTSGMSKNOZFRMB-QGOAFFKASA-N
MW488.58 g/mol
LogP5.02
Rot. Bonds10

About N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 59052142) has the molecular formula C27H34F2N2O4 and a molecular weight of 488.58 g/mol. Its IUPAC name is N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID59052142
Molecular FormulaC27H34F2N2O4
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC NameN-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C27H34F2N2O4/c1-18(13-19-8-9-21(28)16-23(19)29)17-31(12-10-22-7-6-11-30(22)2)27(32)20-14-24(33-3)26(35-5)25(15-20)34-4/h8-9,13-16,22H,6-7,10-12,17H2,1-5H3/b18-13+
InChIKeyDTSGMSKNOZFRMB-QGOAFFKASA-N
XLogP5.02
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 59052142) is N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccc(F)cc2F)cc(OC)c1OC.
What is the InChIKey of N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is DTSGMSKNOZFRMB-QGOAFFKASA-N. The full InChI is InChI=1S/C27H34F2N2O4/c1-18(13-19-8-9-21(28)16-23(19)29)17-31(12-10-22-7-6-11-30(22)2)27(32)20-14-24(33-3)26(35-5)25(15-20)34-4/h8-9,13-16,22H,6-7,10-12,17H2,1-5H3/b18-13+.
What are the key properties of N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 488.58 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 59052142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).