tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate

C23H26ClF3N4O2 — CID 168906025

IUPACtert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate
SMILES[H]/N=C(/c1c(CC)ccnc1Nc1ccc(C(F)(F)F)cc1Cl)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H26ClF3N4O2/c1-5-13-8-9-29-20(30-17-7-6-15(10-16(17)24)23(25,26)27)18(13)19(28)14-11-31(12-14)21(32)33-22(2,3)4/h6-10,14,28H,5,11-12H2,1-4H3,(H,29,30)/b28-19+
InChIKeyXKFUEKZDBKXRKL-TURZUDJPSA-N
MW482.93 g/mol
LogP6.29
Rot. Bonds5

About tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate

tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate (PubChem CID 168906025) has the molecular formula C23H26ClF3N4O2 and a molecular weight of 482.93 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate
PubChem CID168906025
Molecular FormulaC23H26ClF3N4O2
Molecular Weight482.93 g/mol
Exact Mass482.17
IUPAC Nametert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate
SMILES[H]/N=C(/c1c(CC)ccnc1Nc1ccc(C(F)(F)F)cc1Cl)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H26ClF3N4O2/c1-5-13-8-9-29-20(30-17-7-6-15(10-16(17)24)23(25,26)27)18(13)19(28)14-11-31(12-14)21(32)33-22(2,3)4/h6-10,14,28H,5,11-12H2,1-4H3,(H,29,30)/b28-19+
InChIKeyXKFUEKZDBKXRKL-TURZUDJPSA-N
XLogP6.29
TPSA78.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.93
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+)
CID 168906219
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
CID 155142117
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 2-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174241316
tert-butyl 3-[2-[4-(1,1-difluoroethoxy)anilino]-3-(2-ethylbutanimidoyl)-4-pyridinyl]azetidine-1-carboxylate;2-fluoro-4-methylhex-1-en-3-one
CID 168906367
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594
tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
CID 146380757
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
tert-butyl (3S)-4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-3-(dimethylamino)-7-ethyl-5-oxopyrido[3,2-e][1,2,4]triazin-6-yl]-3-methylpiperazine-1-carboxylate
CID 172629644
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate
CID 150216462
2-[2-chloro-4-(trifluoromethyl)anilino]-1-piperidin-1-ylethanone
CID 60694052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate (CID 168906025) is tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate is [H]/N=C(/c1c(CC)ccnc1Nc1ccc(C(F)(F)F)cc1Cl)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate?
The InChIKey is XKFUEKZDBKXRKL-TURZUDJPSA-N. The full InChI is InChI=1S/C23H26ClF3N4O2/c1-5-13-8-9-29-20(30-17-7-6-15(10-16(17)24)23(25,26)27)18(13)19(28)14-11-31(12-14)21(32)33-22(2,3)4/h6-10,14,28H,5,11-12H2,1-4H3,(H,29,30)/b28-19+.
What are the key properties of tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate has a molecular weight of 482.93 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate is sourced from PubChem (CID 168906025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).