4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C17H16F3N5O4 — CID 2795845

IUPAC4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C17H16F3N5O4/c18-17(19,20)29-14-4-1-12(2-5-14)22-16(26)24-9-7-23(8-10-24)15-6-3-13(11-21-15)25(27)28/h1-6,11H,7-10H2,(H,22,26)
InChIKeyDDAJXIYQONUBGN-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.24
Rot. Bonds4

About 4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 2795845) has the molecular formula C17H16F3N5O4 and a molecular weight of 411.34 g/mol. Its IUPAC name is 4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID2795845
Molecular FormulaC17H16F3N5O4
Molecular Weight411.34 g/mol
Exact Mass411.12
IUPAC Name4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C17H16F3N5O4/c18-17(19,20)29-14-4-1-12(2-5-14)22-16(26)24-9-7-23(8-10-24)15-6-3-13(11-21-15)25(27)28/h1-6,11H,7-10H2,(H,22,26)
InChIKeyDDAJXIYQONUBGN-UHFFFAOYSA-N
XLogP3.24
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.24
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-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122344063
N-(4-ethoxyphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 122176304
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 155632607
4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122340214
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
CID 2795847
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 2822264
2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 79342229
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 2795845) is 4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is DDAJXIYQONUBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O4/c18-17(19,20)29-14-4-1-12(2-5-14)22-16(26)24-9-7-23(8-10-24)15-6-3-13(11-21-15)25(27)28/h1-6,11H,7-10H2,(H,22,26).
What are the key properties of 4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 411.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 2795845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).