N-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide

C27H33F3N4O5 — CID 22458129

IUPACN-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C27H33F3N4O5/c1-38-25-19-21(34(36)37)11-12-22(25)32-16-13-31(14-17-32)15-18-33(26(35)20-7-3-2-4-8-20)23-9-5-6-10-24(23)39-27(28,29)30/h5-6,9-12,19-20H,2-4,7-8,13-18H2,1H3
InChIKeyTYJLYALRGRTBIX-UHFFFAOYSA-N
MW550.58 g/mol
LogP5.24
Rot. Bonds9

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

N-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide (PubChem CID 22458129) has the molecular formula C27H33F3N4O5 and a molecular weight of 550.58 g/mol. Its IUPAC name is N-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
PubChem CID22458129
Molecular FormulaC27H33F3N4O5
Molecular Weight550.58 g/mol
Exact Mass550.24
IUPAC NameN-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C27H33F3N4O5/c1-38-25-19-21(34(36)37)11-12-22(25)32-16-13-31(14-17-32)15-18-33(26(35)20-7-3-2-4-8-20)23-9-5-6-10-24(23)39-27(28,29)30/h5-6,9-12,19-20H,2-4,7-8,13-18H2,1H3
InChIKeyTYJLYALRGRTBIX-UHFFFAOYSA-N
XLogP5.24
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide (CID 22458129) is N-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide is COc1cc([N+](=O)[O-])ccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of N-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
The InChIKey is TYJLYALRGRTBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O5/c1-38-25-19-21(34(36)37)11-12-22(25)32-16-13-31(14-17-32)15-18-33(26(35)20-7-3-2-4-8-20)23-9-5-6-10-24(23)39-27(28,29)30/h5-6,9-12,19-20H,2-4,7-8,13-18H2,1H3.
What are the key properties of N-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
N-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide has a molecular weight of 550.58 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 22458129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).