N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide

C23H19F3N4O5 — CID 24546026

IUPACN-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccco1
InChIInChI=1S/C23H19F3N4O5/c24-23(25,26)15-7-8-18(19(14-15)30(33)34)28-9-11-29(12-10-28)22(32)16-4-1-2-5-17(16)27-21(31)20-6-3-13-35-20/h1-8,13-14H,9-12H2,(H,27,31)
InChIKeyCWBZIWMXZZAAKH-UHFFFAOYSA-N
MW488.42 g/mol
LogP4.42
Rot. Bonds5

About N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide

N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide (PubChem CID 24546026) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide
PubChem CID24546026
Molecular FormulaC23H19F3N4O5
Molecular Weight488.42 g/mol
Exact Mass488.13
IUPAC NameN-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccco1
InChIInChI=1S/C23H19F3N4O5/c24-23(25,26)15-7-8-18(19(14-15)30(33)34)28-9-11-29(12-10-28)22(32)16-4-1-2-5-17(16)27-21(31)20-6-3-13-35-20/h1-8,13-14H,9-12H2,(H,27,31)
InChIKeyCWBZIWMXZZAAKH-UHFFFAOYSA-N
XLogP4.42
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 54.42
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-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 6460180
3-(furan-2-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 5024295
2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide
CID 46689434
N-[2-(methylcarbamoyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55407609
(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30096157
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 2898617
2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
(2-methyl-6-phenyl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31203448
N'-(2-hydroxybenzoyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
CID 27693886
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-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide (CID 24546026) is N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide is O=C(Nc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccco1.
What is the InChIKey of N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide?
The InChIKey is CWBZIWMXZZAAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O5/c24-23(25,26)15-7-8-18(19(14-15)30(33)34)28-9-11-29(12-10-28)22(32)16-4-1-2-5-17(16)27-21(31)20-6-3-13-35-20/h1-8,13-14H,9-12H2,(H,27,31).
What are the key properties of N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide?
N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide has a molecular weight of 488.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 24546026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).