4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide

C27H21ClF2N2O2 — CID 122634501

IUPAC4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide
SMILESNCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)cc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C27H21ClF2N2O2/c28-24-10-6-19(16-25(24)30)23-15-20(7-11-26(23)34-13-12-31)27(33)32-22-3-1-2-18(14-22)17-4-8-21(29)9-5-17/h1-11,14-16H,12-13,31H2,(H,32,33)
InChIKeyCBBBKDSXNBRFGW-UHFFFAOYSA-N
MW478.93 g/mol
LogP6.54
Rot. Bonds7

About 4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide

4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide (PubChem CID 122634501) has the molecular formula C27H21ClF2N2O2 and a molecular weight of 478.93 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide
PubChem CID122634501
Molecular FormulaC27H21ClF2N2O2
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide
SMILESNCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)cc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C27H21ClF2N2O2/c28-24-10-6-19(16-25(24)30)23-15-20(7-11-26(23)34-13-12-31)27(33)32-22-3-1-2-18(14-22)17-4-8-21(29)9-5-17/h1-11,14-16H,12-13,31H2,(H,32,33)
InChIKeyCBBBKDSXNBRFGW-UHFFFAOYSA-N
XLogP6.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide?
The IUPAC name of 4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide (CID 122634501) is 4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide.
What is the SMILES notation for 4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide?
The canonical SMILES for 4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide is NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)cc1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide?
The InChIKey is CBBBKDSXNBRFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N2O2/c28-24-10-6-19(16-25(24)30)23-15-20(7-11-26(23)34-13-12-31)27(33)32-22-3-1-2-18(14-22)17-4-8-21(29)9-5-17/h1-11,14-16H,12-13,31H2,(H,32,33).
What are the key properties of 4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide?
4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide has a molecular weight of 478.93 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-3-(4-chloro-3-fluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide is sourced from PubChem (CID 122634501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).