(4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate

C25H22F3N3O5 — CID 45103520

IUPAC(4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C25H22F3N3O5/c26-25(27,28)19-4-2-6-23(16-19)35-22-5-1-3-18(15-22)17-29-11-13-30(14-12-29)24(32)36-21-9-7-20(8-10-21)31(33)34/h1-10,15-16H,11-14,17H2
InChIKeyNBDVCGACKSTXRD-UHFFFAOYSA-N
MW501.46 g/mol
LogP5.72
Rot. Bonds6

About (4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate

(4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 45103520) has the molecular formula C25H22F3N3O5 and a molecular weight of 501.46 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate
PubChem CID45103520
Molecular FormulaC25H22F3N3O5
Molecular Weight501.46 g/mol
Exact Mass501.15
IUPAC Name(4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C25H22F3N3O5/c26-25(27,28)19-4-2-6-23(16-19)35-22-5-1-3-18(15-22)17-29-11-13-30(14-12-29)24(32)36-21-9-7-20(8-10-21)31(33)34/h1-10,15-16H,11-14,17H2
InChIKeyNBDVCGACKSTXRD-UHFFFAOYSA-N
XLogP5.72
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
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

Jzl-195
CID 46232606
4-Nitrophenyl 4-(Hydroxydiphenylmethyl)piperidine-1-carboxylate
CID 45104437
4-Nitrophenyl 4-Benzylpiperazine-1-carboxylate
CID 45104861
1-(4-Fluoro-benzyl)-4-(4-nitro-phenoxymethyl)-piperidine
CID 10831286
4-Nitrophenyl 4-(bis(4-fluorophenyl)methyl)piperazine-1-carboxylate
CID 25021166
4-Nitrophenyl 2,2-Diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 45104535
(4-Nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 45104537
4-Nitrophenyl 4-(Hydroxybis(3-methoxyphenyl)methyl)piperidine-1-carboxylate
CID 45104759
4-Nitrophenyl 4-(Naphthalen-2-ylmethyl)piperazine-1-carboxylate
CID 45104859
4-Nitrophenyl 4-(4-Methoxybenzyl)piperazine-1-carboxylate
CID 45104954
4-Nitrophenyl 4-(Biphenyl-4-ylmethyl)piperazine-1-carboxylate
CID 45104955
4-Nitrophenyl 4-(Biphenyl-2-ylmethyl)piperazine-1-carboxylate
CID 45104956

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate (CID 45103520) is (4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NBDVCGACKSTXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O5/c26-25(27,28)19-4-2-6-23(16-19)35-22-5-1-3-18(15-22)17-29-11-13-30(14-12-29)24(32)36-21-9-7-20(8-10-21)31(33)34/h1-10,15-16H,11-14,17H2.
What are the key properties of (4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate?
(4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 501.46 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 45103520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).