3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one

C27H20F3N3O5 — CID 2959712

IUPAC3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one
SMILESO=C(c1ccc(-c2cc3ccccc3oc2=O)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H20F3N3O5/c28-27(29,30)20-9-10-22(23(16-20)33(36)37)31-11-13-32(14-12-31)25(34)18-7-5-17(6-8-18)21-15-19-3-1-2-4-24(19)38-26(21)35/h1-10,15-16H,11-14H2
InChIKeyOUULABIFPVWLJS-UHFFFAOYSA-N
MW523.47 g/mol
LogP5.35
Rot. Bonds4

About 3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one

3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one (PubChem CID 2959712) has the molecular formula C27H20F3N3O5 and a molecular weight of 523.47 g/mol. Its IUPAC name is 3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one
PubChem CID2959712
Molecular FormulaC27H20F3N3O5
Molecular Weight523.47 g/mol
Exact Mass523.14
IUPAC Name3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one
SMILESO=C(c1ccc(-c2cc3ccccc3oc2=O)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H20F3N3O5/c28-27(29,30)20-9-10-22(23(16-20)33(36)37)31-11-13-32(14-12-31)25(34)18-7-5-17(6-8-18)21-15-19-3-1-2-4-24(19)38-26(21)35/h1-10,15-16H,11-14H2
InChIKeyOUULABIFPVWLJS-UHFFFAOYSA-N
XLogP5.35
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 2969309
3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one
CID 2967925
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 46823573
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
2H-benzotriazol-5-yl-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 39320647
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 24603441
1-benzofuran-2-yl-[4-(2,4-dinitrophenyl)piperazin-1-yl]methanone
CID 32884514
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 22780684
(2-methyl-6-phenyl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31203448

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one?
The IUPAC name of 3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one (CID 2959712) is 3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one.
What is the SMILES notation for 3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one?
The canonical SMILES for 3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one is O=C(c1ccc(-c2cc3ccccc3oc2=O)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one?
The InChIKey is OUULABIFPVWLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O5/c28-27(29,30)20-9-10-22(23(16-20)33(36)37)31-11-13-32(14-12-31)25(34)18-7-5-17(6-8-18)21-15-19-3-1-2-4-24(19)38-26(21)35/h1-10,15-16H,11-14H2.
What are the key properties of 3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one?
3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one has a molecular weight of 523.47 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one is sourced from PubChem (CID 2959712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).