N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

C18H16Cl2F3N5O3 — CID 27214568

IUPACN-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16Cl2F3N5O3/c19-12-1-2-14(15(8-12)28(30)31)25-16(29)10-26-3-5-27(6-4-26)17-13(20)7-11(9-24-17)18(21,22)23/h1-2,7-9H,3-6,10H2,(H,25,29)
InChIKeyDAHBHZOKPATHAV-UHFFFAOYSA-N
MW478.26 g/mol
LogP4.08
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 27214568) has the molecular formula C18H16Cl2F3N5O3 and a molecular weight of 478.26 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID27214568
Molecular FormulaC18H16Cl2F3N5O3
Molecular Weight478.26 g/mol
Exact Mass477.06
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16Cl2F3N5O3/c19-12-1-2-14(15(8-12)28(30)31)25-16(29)10-26-3-5-27(6-4-26)17-13(20)7-11(9-24-17)18(21,22)23/h1-2,7-9H,3-6,10H2,(H,25,29)
InChIKeyDAHBHZOKPATHAV-UHFFFAOYSA-N
XLogP4.08
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.26
LogP ≤ 54.08
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 24565785
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 27208040
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27208064
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 18778022
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 27214639
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 46678257
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29471315
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27826439
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane
CID 30382632
N-[1-(2-chlorophenyl)ethyl]-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 46672783
N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376638

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 27214568) is N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is DAHBHZOKPATHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N5O3/c19-12-1-2-14(15(8-12)28(30)31)25-16(29)10-26-3-5-27(6-4-26)17-13(20)7-11(9-24-17)18(21,22)23/h1-2,7-9H,3-6,10H2,(H,25,29).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 478.26 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 27214568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).