2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid

C25H26F3N3O5 — CID 155212182

IUPAC2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid
SMILESCC1(C)C(NCc2cc([N+](=O)[O-])ccc2C(=O)O)C(C)(C)C1Oc1ccc(CC#N)c(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O5/c1-23(2)21(30-13-15-11-16(31(34)35)6-8-18(15)20(32)33)24(3,4)22(23)36-17-7-5-14(9-10-29)19(12-17)25(26,27)28/h5-8,11-12,21-22,30H,9,13H2,1-4H3,(H,32,33)
InChIKeyVMORBFGAEOWPIX-UHFFFAOYSA-N
MW505.49 g/mol
LogP5.35
Rot. Bonds8

About 2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid

2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid (PubChem CID 155212182) has the molecular formula C25H26F3N3O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is 2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid
PubChem CID155212182
Molecular FormulaC25H26F3N3O5
Molecular Weight505.49 g/mol
Exact Mass505.18
IUPAC Name2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid
SMILESCC1(C)C(NCc2cc([N+](=O)[O-])ccc2C(=O)O)C(C)(C)C1Oc1ccc(CC#N)c(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O5/c1-23(2)21(30-13-15-11-16(31(34)35)6-8-18(15)20(32)33)24(3,4)22(23)36-17-7-5-14(9-10-29)19(12-17)25(26,27)28/h5-8,11-12,21-22,30H,9,13H2,1-4H3,(H,32,33)
InChIKeyVMORBFGAEOWPIX-UHFFFAOYSA-N
XLogP5.35
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.35
H-Bond Donors ≤ 52
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

2-(cyanomethyl)-4-nitrobenzoic acid
CID 70395792
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide
CID 133275327
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90422452
2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133096198
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
2-[2-formyl-5-nitro-3-(trifluoromethyl)phenyl]acetonitrile
CID 171015508
4-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110767
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359132
5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
CID 63110787

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid (CID 155212182) is 2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid is CC1(C)C(NCc2cc([N+](=O)[O-])ccc2C(=O)O)C(C)(C)C1Oc1ccc(CC#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid?
The InChIKey is VMORBFGAEOWPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5/c1-23(2)21(30-13-15-11-16(31(34)35)6-8-18(15)20(32)33)24(3,4)22(23)36-17-7-5-14(9-10-29)19(12-17)25(26,27)28/h5-8,11-12,21-22,30H,9,13H2,1-4H3,(H,32,33).
What are the key properties of 2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid?
2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid has a molecular weight of 505.49 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid is sourced from PubChem (CID 155212182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).