(4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate

C24H16F3N3O4 — CID 170901660

IUPAC(4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate
SMILESO=C(Nc1ccc2c(-c3ccccc3)cc(C(F)(F)F)nc2c1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16F3N3O4/c25-24(26,27)22-13-20(16-4-2-1-3-5-16)19-11-8-17(12-21(19)29-22)28-23(31)34-14-15-6-9-18(10-7-15)30(32)33/h1-13H,14H2,(H,28,31)
InChIKeyWUKLKUQVRIVZCZ-UHFFFAOYSA-N
MW467.40 g/mol
LogP6.58
Rot. Bonds5

About (4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate

(4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate (PubChem CID 170901660) has the molecular formula C24H16F3N3O4 and a molecular weight of 467.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate
PubChem CID170901660
Molecular FormulaC24H16F3N3O4
Molecular Weight467.40 g/mol
Exact Mass467.11
IUPAC Name(4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate
SMILESO=C(Nc1ccc2c(-c3ccccc3)cc(C(F)(F)F)nc2c1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16F3N3O4/c25-24(26,27)22-13-20(16-4-2-1-3-5-16)19-11-8-17(12-21(19)29-22)28-23(31)34-14-15-6-9-18(10-7-15)30(32)33/h1-13H,14H2,(H,28,31)
InChIKeyWUKLKUQVRIVZCZ-UHFFFAOYSA-N
XLogP6.58
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 56.58
H-Bond Donors ≤ 51
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

[3-cyano-1-oxo-1-[[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]amino]propan-2-yl] carbamate
CID 175359160
(4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate
CID 57335738
(4-nitrophenyl)methyl N-(3-fluorophenyl)carbamate
CID 134125017
(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate
CID 69315801
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate
CID 67585482
benzyl N-(3-fluoro-5-nitrophenyl)carbamate
CID 125116358
(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate
CID 21150662
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
(3-methoxyphenyl)methyl N-(4-nitrophenyl)carbamate
CID 118367349
benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate
CID 71521198
2-(4-nitrophenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013317

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate (CID 170901660) is (4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate is O=C(Nc1ccc2c(-c3ccccc3)cc(C(F)(F)F)nc2c1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate?
The InChIKey is WUKLKUQVRIVZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O4/c25-24(26,27)22-13-20(16-4-2-1-3-5-16)19-11-8-17(12-21(19)29-22)28-23(31)34-14-15-6-9-18(10-7-15)30(32)33/h1-13H,14H2,(H,28,31).
What are the key properties of (4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate?
(4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate has a molecular weight of 467.40 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[4-phenyl-2-(trifluoromethyl)quinolin-7-yl]carbamate is sourced from PubChem (CID 170901660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).