1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine

C17H16ClF3N4O2 — CID 24606737

IUPAC1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H16ClF3N4O2/c18-14-9-15(16(25(26)27)8-13(14)17(19,20)21)24-6-4-23(5-7-24)11-12-2-1-3-22-10-12/h1-3,8-10H,4-7,11H2
InChIKeyZJPUDCJSGWUANV-UHFFFAOYSA-N
MW400.79 g/mol
LogP3.98
Rot. Bonds4

About 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine

1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine (PubChem CID 24606737) has the molecular formula C17H16ClF3N4O2 and a molecular weight of 400.79 g/mol. Its IUPAC name is 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
PubChem CID24606737
Molecular FormulaC17H16ClF3N4O2
Molecular Weight400.79 g/mol
Exact Mass400.09
IUPAC Name1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H16ClF3N4O2/c18-14-9-15(16(25(26)27)8-13(14)17(19,20)21)24-6-4-23(5-7-24)11-12-2-1-3-22-10-12/h1-3,8-10H,4-7,11H2
InChIKeyZJPUDCJSGWUANV-UHFFFAOYSA-N
XLogP3.98
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 24584557
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 133290509
6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 135620456
1-benzyl-4-(4-nitro-3-pyridinyl)piperazine
CID 71651530
1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370215
1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 78845508
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 112814914

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine?
The IUPAC name of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine (CID 24606737) is 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine.
What is the SMILES notation for 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine?
The canonical SMILES for 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine?
The InChIKey is ZJPUDCJSGWUANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2/c18-14-9-15(16(25(26)27)8-13(14)17(19,20)21)24-6-4-23(5-7-24)11-12-2-1-3-22-10-12/h1-3,8-10H,4-7,11H2.
What are the key properties of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine?
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine has a molecular weight of 400.79 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine is sourced from PubChem (CID 24606737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).