[4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone

C28H26Cl2FN3O3 — CID 71232085

IUPAC[4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc(OCc4ccc(Cl)c(Cl)c4)c(F)c3)C2)CC1
InChIInChI=1S/C28H26Cl2FN3O3/c29-23-8-6-19(14-24(23)30)18-37-26-9-7-21(15-25(26)31)28(36)34-16-22(17-34)32-10-12-33(13-11-32)27(35)20-4-2-1-3-5-20/h1-9,14-15,22H,10-13,16-18H2
InChIKeyQOWIJXUUNYVQKY-UHFFFAOYSA-N
MW542.44 g/mol
LogP4.99
Rot. Bonds6

About [4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone

[4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 71232085) has the molecular formula C28H26Cl2FN3O3 and a molecular weight of 542.44 g/mol. Its IUPAC name is [4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
PubChem CID71232085
Molecular FormulaC28H26Cl2FN3O3
Molecular Weight542.44 g/mol
Exact Mass541.13
IUPAC Name[4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc(OCc4ccc(Cl)c(Cl)c4)c(F)c3)C2)CC1
InChIInChI=1S/C28H26Cl2FN3O3/c29-23-8-6-19(14-24(23)30)18-37-26-9-7-21(15-25(26)31)28(36)34-16-22(17-34)32-10-12-33(13-11-32)27(35)20-4-2-1-3-5-20/h1-9,14-15,22H,10-13,16-18H2
InChIKeyQOWIJXUUNYVQKY-UHFFFAOYSA-N
XLogP4.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone (CID 71232085) is [4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc(OCc4ccc(Cl)c(Cl)c4)c(F)c3)C2)CC1.
What is the InChIKey of [4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is QOWIJXUUNYVQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN3O3/c29-23-8-6-19(14-24(23)30)18-37-26-9-7-21(15-25(26)31)28(36)34-16-22(17-34)32-10-12-33(13-11-32)27(35)20-4-2-1-3-5-20/h1-9,14-15,22H,10-13,16-18H2.
What are the key properties of [4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone?
[4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 542.44 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 71232085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).