1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine

C18H18ClF3N4O3 — CID 27207765

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H18ClF3N4O3/c1-29-16-3-2-14(26(27)28)8-12(16)11-24-4-6-25(7-5-24)17-15(19)9-13(10-23-17)18(20,21)22/h2-3,8-10H,4-7,11H2,1H3
InChIKeyCFBRRIVKJUWKDV-UHFFFAOYSA-N
MW430.81 g/mol
LogP3.99
Rot. Bonds5

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine (PubChem CID 27207765) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
PubChem CID27207765
Molecular FormulaC18H18ClF3N4O3
Molecular Weight430.81 g/mol
Exact Mass430.10
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H18ClF3N4O3/c1-29-16-3-2-14(26(27)28)8-12(16)11-24-4-6-25(7-5-24)17-15(19)9-13(10-23-17)18(20,21)22/h2-3,8-10H,4-7,11H2,1H3
InChIKeyCFBRRIVKJUWKDV-UHFFFAOYSA-N
XLogP3.99
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine (CID 27207765) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine is COc1ccc([N+](=O)[O-])cc1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine?
The InChIKey is CFBRRIVKJUWKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c1-29-16-3-2-14(26(27)28)8-12(16)11-24-4-6-25(7-5-24)17-15(19)9-13(10-23-17)18(20,21)22/h2-3,8-10H,4-7,11H2,1H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine has a molecular weight of 430.81 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 27207765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).