(4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate

C25H23F3N2O5 — CID 22070919

IUPAC(4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H23F3N2O5/c1-29(24(31)34-17-18-7-11-21(12-8-18)30(32)33)16-15-23(19-5-3-2-4-6-19)35-22-13-9-20(10-14-22)25(26,27)28/h2-14,23H,15-17H2,1H3
InChIKeyGZODGADENBTUBD-UHFFFAOYSA-N
MW488.46 g/mol
LogP6.39
Rot. Bonds9

About (4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate

(4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate (PubChem CID 22070919) has the molecular formula C25H23F3N2O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate
PubChem CID22070919
Molecular FormulaC25H23F3N2O5
Molecular Weight488.46 g/mol
Exact Mass488.16
IUPAC Name(4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate
SMILESCN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H23F3N2O5/c1-29(24(31)34-17-18-7-11-21(12-8-18)30(32)33)16-15-23(19-5-3-2-4-6-19)35-22-13-9-20(10-14-22)25(26,27)28/h2-14,23H,15-17H2,1H3
InChIKeyGZODGADENBTUBD-UHFFFAOYSA-N
XLogP6.39
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(S)-4-(1-(methylamino)-3-(4-nitrophenoxy)propyl)phenyl dimethylcarbamate
CID 6918635
Methyl [3,5-bis(trifluoromethyl)benzyl][(5'-isopropyl-2'-methoxy-4-nitrobiphenyl-2-yl)methyl]carbamate
CID 11563293
[4-[1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 57518900
[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818703
[4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68822327
Ethyl 4-[3-[4-(2-nitrophenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335389
Ethyl 4-[3-[4-(4-nitrophenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335412
1-[4-(4-Nitrobenzyl)oxybenzyl]piperidine
CID 45280878
[4-[(1S)-1-amino-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
CID 68822730
2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 122181601
Vgw84dju4D
CID 10044862
N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 10186423

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate (CID 22070919) is (4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate is CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate?
The InChIKey is GZODGADENBTUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O5/c1-29(24(31)34-17-18-7-11-21(12-8-18)30(32)33)16-15-23(19-5-3-2-4-6-19)35-22-13-9-20(10-14-22)25(26,27)28/h2-14,23H,15-17H2,1H3.
What are the key properties of (4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate?
(4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate has a molecular weight of 488.46 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamate is sourced from PubChem (CID 22070919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).