4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide

C28H30ClF2N3O4 — CID 46099149

IUPAC4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCOc1cccc(COC(CN2CCN(C(=O)Nc3ccccc3OC(F)F)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H30ClF2N3O4/c1-36-23-6-4-5-20(17-23)19-37-26(21-9-11-22(29)12-10-21)18-33-13-15-34(16-14-33)28(35)32-24-7-2-3-8-25(24)38-27(30)31/h2-12,17,26-27H,13-16,18-19H2,1H3,(H,32,35)
InChIKeyDJMABXZKVQFVAE-UHFFFAOYSA-N
MW546.01 g/mol
LogP6.06
Rot. Bonds10

About 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide

4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 46099149) has the molecular formula C28H30ClF2N3O4 and a molecular weight of 546.01 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID46099149
Molecular FormulaC28H30ClF2N3O4
Molecular Weight546.01 g/mol
Exact Mass545.19
IUPAC Name4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCOc1cccc(COC(CN2CCN(C(=O)Nc3ccccc3OC(F)F)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H30ClF2N3O4/c1-36-23-6-4-5-20(17-23)19-37-26(21-9-11-22(29)12-10-21)18-33-13-15-34(16-14-33)28(35)32-24-7-2-3-8-25(24)38-27(30)31/h2-12,17,26-27H,13-16,18-19H2,1H3,(H,32,35)
InChIKeyDJMABXZKVQFVAE-UHFFFAOYSA-N
XLogP6.06
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.01
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide (CID 46099149) is 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide is COc1cccc(COC(CN2CCN(C(=O)Nc3ccccc3OC(F)F)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is DJMABXZKVQFVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N3O4/c1-36-23-6-4-5-20(17-23)19-37-26(21-9-11-22(29)12-10-21)18-33-13-15-34(16-14-33)28(35)32-24-7-2-3-8-25(24)38-27(30)31/h2-12,17,26-27H,13-16,18-19H2,1H3,(H,32,35).
What are the key properties of 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 546.01 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 46099149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).