2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide

C24H19Cl2F2N3O2 — CID 90078224

IUPAC2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cccc(C(N)=O)c2Cl)cc1N1CC(F)C1
InChIInChI=1S/C24H19Cl2F2N3O2/c1-30(24(33)21-17(25)6-3-7-18(21)28)19-9-8-13(10-20(19)31-11-14(27)12-31)15-4-2-5-16(22(15)26)23(29)32/h2-10,14H,11-12H2,1H3,(H2,29,32)
InChIKeyDSNFDWGJCLSEIX-UHFFFAOYSA-N
MW490.34 g/mol
LogP5.33
Rot. Bonds5

About 2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide

2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide (PubChem CID 90078224) has the molecular formula C24H19Cl2F2N3O2 and a molecular weight of 490.34 g/mol. Its IUPAC name is 2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide
PubChem CID90078224
Molecular FormulaC24H19Cl2F2N3O2
Molecular Weight490.34 g/mol
Exact Mass489.08
IUPAC Name2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cccc(C(N)=O)c2Cl)cc1N1CC(F)C1
InChIInChI=1S/C24H19Cl2F2N3O2/c1-30(24(33)21-17(25)6-3-7-18(21)28)19-9-8-13(10-20(19)31-11-14(27)12-31)15-4-2-5-16(22(15)26)23(29)32/h2-10,14H,11-12H2,1H3,(H2,29,32)
InChIKeyDSNFDWGJCLSEIX-UHFFFAOYSA-N
XLogP5.33
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.34
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide?
The IUPAC name of 2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide (CID 90078224) is 2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide?
The canonical SMILES for 2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide is CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cccc(C(N)=O)c2Cl)cc1N1CC(F)C1.
What is the InChIKey of 2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide?
The InChIKey is DSNFDWGJCLSEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F2N3O2/c1-30(24(33)21-17(25)6-3-7-18(21)28)19-9-8-13(10-20(19)31-11-14(27)12-31)15-4-2-5-16(22(15)26)23(29)32/h2-10,14H,11-12H2,1H3,(H2,29,32).
What are the key properties of 2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide?
2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide has a molecular weight of 490.34 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzamide is sourced from PubChem (CID 90078224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).