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

C28H29ClF3N3O3 — CID 46092520

IUPAC4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H29ClF3N3O3/c1-37-25-5-3-2-4-24(25)33-27(36)35-16-14-34(15-17-35)18-26(21-8-12-23(29)13-9-21)38-19-20-6-10-22(11-7-20)28(30,31)32/h2-13,26H,14-19H2,1H3,(H,33,36)
InChIKeyCGELVSZSXSYDNB-UHFFFAOYSA-N
MW548.01 g/mol
LogP6.47
Rot. Bonds8

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

4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 46092520) has the molecular formula C28H29ClF3N3O3 and a molecular weight of 548.01 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
PubChem CID46092520
Molecular FormulaC28H29ClF3N3O3
Molecular Weight548.01 g/mol
Exact Mass547.18
IUPAC Name4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(CC(OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H29ClF3N3O3/c1-37-25-5-3-2-4-24(25)33-27(36)35-16-14-34(15-17-35)18-26(21-8-12-23(29)13-9-21)38-19-20-6-10-22(11-7-20)28(30,31)32/h2-13,26H,14-19H2,1H3,(H,33,36)
InChIKeyCGELVSZSXSYDNB-UHFFFAOYSA-N
XLogP6.47
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 56.47
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-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide (CID 46092520) is 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide is COc1ccccc1NC(=O)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-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is CGELVSZSXSYDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O3/c1-37-25-5-3-2-4-24(25)33-27(36)35-16-14-34(15-17-35)18-26(21-8-12-23(29)13-9-21)38-19-20-6-10-22(11-7-20)28(30,31)32/h2-13,26H,14-19H2,1H3,(H,33,36).
What are the key properties of 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 548.01 g/mol, XLogP of 6.47, 8 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-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46092520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).