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

C27H21ClF2N2O2 — CID 122634500

IUPAC4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide
SMILESNCCOc1ccc(C(=O)Nc2cccc(-c3ccc(Cl)cc3F)c2)cc1-c1ccc(F)cc1
InChIInChI=1S/C27H21ClF2N2O2/c28-20-7-10-23(25(30)16-20)18-2-1-3-22(14-18)32-27(33)19-6-11-26(34-13-12-31)24(15-19)17-4-8-21(29)9-5-17/h1-11,14-16H,12-13,31H2,(H,32,33)
InChIKeyMNLKMUWHAXPDHB-UHFFFAOYSA-N
MW478.93 g/mol
LogP6.54
Rot. Bonds7

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

4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide (PubChem CID 122634500) has the molecular formula C27H21ClF2N2O2 and a molecular weight of 478.93 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide
PubChem CID122634500
Molecular FormulaC27H21ClF2N2O2
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide
SMILESNCCOc1ccc(C(=O)Nc2cccc(-c3ccc(Cl)cc3F)c2)cc1-c1ccc(F)cc1
InChIInChI=1S/C27H21ClF2N2O2/c28-20-7-10-23(25(30)16-20)18-2-1-3-22(14-18)32-27(33)19-6-11-26(34-13-12-31)24(15-19)17-4-8-21(29)9-5-17/h1-11,14-16H,12-13,31H2,(H,32,33)
InChIKeyMNLKMUWHAXPDHB-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)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide?
The IUPAC name of 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide (CID 122634500) is 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide is NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(Cl)cc3F)c2)cc1-c1ccc(F)cc1.
What is the InChIKey of 4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide?
The InChIKey is MNLKMUWHAXPDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N2O2/c28-20-7-10-23(25(30)16-20)18-2-1-3-22(14-18)32-27(33)19-6-11-26(34-13-12-31)24(15-19)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)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide?
4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)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)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide is sourced from PubChem (CID 122634500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).