N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide

C28H36F3N3O4 — CID 70145702

IUPACN-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
SMILESCOc1ccc(N2CCN(CCN(C(=O)C3CCCCC3)c3ccccc3OC(F)(F)F)CC2)c(OC)c1
InChIInChI=1S/C28H36F3N3O4/c1-36-22-12-13-23(26(20-22)37-2)33-17-14-32(15-18-33)16-19-34(27(35)21-8-4-3-5-9-21)24-10-6-7-11-25(24)38-28(29,30)31/h6-7,10-13,20-21H,3-5,8-9,14-19H2,1-2H3
InChIKeyYFBYULZRTUQNKF-UHFFFAOYSA-N
MW535.61 g/mol
LogP5.34
Rot. Bonds9

About N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide

N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide (PubChem CID 70145702) has the molecular formula C28H36F3N3O4 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
PubChem CID70145702
Molecular FormulaC28H36F3N3O4
Molecular Weight535.61 g/mol
Exact Mass535.27
IUPAC NameN-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
SMILESCOc1ccc(N2CCN(CCN(C(=O)C3CCCCC3)c3ccccc3OC(F)(F)F)CC2)c(OC)c1
InChIInChI=1S/C28H36F3N3O4/c1-36-22-12-13-23(26(20-22)37-2)33-17-14-32(15-18-33)16-19-34(27(35)21-8-4-3-5-9-21)24-10-6-7-11-25(24)38-28(29,30)31/h6-7,10-13,20-21H,3-5,8-9,14-19H2,1-2H3
InChIKeyYFBYULZRTUQNKF-UHFFFAOYSA-N
XLogP5.34
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide (CID 70145702) is N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide is COc1ccc(N2CCN(CCN(C(=O)C3CCCCC3)c3ccccc3OC(F)(F)F)CC2)c(OC)c1.
What is the InChIKey of N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
The InChIKey is YFBYULZRTUQNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O4/c1-36-22-12-13-23(26(20-22)37-2)33-17-14-32(15-18-33)16-19-34(27(35)21-8-4-3-5-9-21)24-10-6-7-11-25(24)38-28(29,30)31/h6-7,10-13,20-21H,3-5,8-9,14-19H2,1-2H3.
What are the key properties of N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide has a molecular weight of 535.61 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 70145702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).