4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide

C27H26ClF4N3O3 — CID 46099145

IUPAC4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1OC(F)F)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H26ClF4N3O3/c28-19-10-8-18(9-11-19)25(37-17-20-21(29)4-3-5-22(20)30)16-34-12-14-35(15-13-34)27(36)33-23-6-1-2-7-24(23)38-26(31)32/h1-11,25-26H,12-17H2,(H,33,36)
InChIKeyFOGUWXMBRUHMLP-UHFFFAOYSA-N
MW551.97 g/mol
LogP6.33
Rot. Bonds9

About 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide

4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 46099145) has the molecular formula C27H26ClF4N3O3 and a molecular weight of 551.97 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID46099145
Molecular FormulaC27H26ClF4N3O3
Molecular Weight551.97 g/mol
Exact Mass551.16
IUPAC Name4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1OC(F)F)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H26ClF4N3O3/c28-19-10-8-18(9-11-19)25(37-17-20-21(29)4-3-5-22(20)30)16-34-12-14-35(15-13-34)27(36)33-23-6-1-2-7-24(23)38-26(31)32/h1-11,25-26H,12-17H2,(H,33,36)
InChIKeyFOGUWXMBRUHMLP-UHFFFAOYSA-N
XLogP6.33
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.97
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide (CID 46099145) is 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide is O=C(Nc1ccccc1OC(F)F)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is FOGUWXMBRUHMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF4N3O3/c28-19-10-8-18(9-11-19)25(37-17-20-21(29)4-3-5-22(20)30)16-34-12-14-35(15-13-34)27(36)33-23-6-1-2-7-24(23)38-26(31)32/h1-11,25-26H,12-17H2,(H,33,36).
What are the key properties of 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 551.97 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 46099145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).