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

C28H27ClF5N3O3 — CID 46099159

IUPAC4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1OC(F)F)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H27ClF5N3O3/c29-22-11-7-20(8-12-22)25(39-18-19-5-9-21(10-6-19)28(32,33)34)17-36-13-15-37(16-14-36)27(38)35-23-3-1-2-4-24(23)40-26(30)31/h1-12,25-26H,13-18H2,(H,35,38)
InChIKeyGMIIEJCBPFHZBC-UHFFFAOYSA-N
MW583.99 g/mol
LogP7.07
Rot. Bonds9

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

4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 46099159) has the molecular formula C28H27ClF5N3O3 and a molecular weight of 583.99 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID46099159
Molecular FormulaC28H27ClF5N3O3
Molecular Weight583.99 g/mol
Exact Mass583.17
IUPAC Name4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1OC(F)F)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H27ClF5N3O3/c29-22-11-7-20(8-12-22)25(39-18-19-5-9-21(10-6-19)28(32,33)34)17-36-13-15-37(16-14-36)27(38)35-23-3-1-2-4-24(23)40-26(30)31/h1-12,25-26H,13-18H2,(H,35,38)
InChIKeyGMIIEJCBPFHZBC-UHFFFAOYSA-N
XLogP7.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.99
LogP ≤ 57.07
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-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide (CID 46099159) is 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide is O=C(Nc1ccccc1OC(F)F)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is GMIIEJCBPFHZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF5N3O3/c29-22-11-7-20(8-12-22)25(39-18-19-5-9-21(10-6-19)28(32,33)34)17-36-13-15-37(16-14-36)27(38)35-23-3-1-2-4-24(23)40-26(30)31/h1-12,25-26H,13-18H2,(H,35,38).
What are the key properties of 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide?
4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 583.99 g/mol, XLogP of 7.07, 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-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 46099159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).