tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde

C49H66F7N9O11 — CID 159246874

IUPACtert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CC(O)C1.COC1CN(C(=O)OC(C)(C)C)C1.COC1CN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)C1.COC1CNC1.O=CC(F)(F)F
InChIInChI=1S/C26H24F4N6O3.C9H17NO3.C8H15NO3.C4H9NO.C2HF3O/c1-35-22-6-4-16(10-21(22)33-25(35)32-20-9-15(26(28,29)30)3-5-19(20)27)39-17-7-8-31-23(11-17)34-24(37)14-36-12-18(13-36)38-2;1-9(2,3)13-8(11)10-5-7(6-10)12-4;1-8(2,3)12-7(11)9-4-6(10)5-9;1-6-4-2-5-3-4;3-2(4,5)1-6/h3-11,18H,12-14H2,1-2H3,(H,32,33)(H,31,34,37);7H,5-6H2,1-4H3;6,10H,4-5H2,1-3H3;4-5H,2-3H2,1H3;1H
InChIKeyKUUFLRHZGQQJSZ-UHFFFAOYSA-N
MW1090.10 g/mol
LogP7.13
Rot. Bonds10

About tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde

tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde (PubChem CID 159246874) has the molecular formula C49H66F7N9O11 and a molecular weight of 1090.10 g/mol. Its IUPAC name is tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde
PubChem CID159246874
Molecular FormulaC49H66F7N9O11
Molecular Weight1090.10 g/mol
Exact Mass1089.48
IUPAC Nametert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CC(O)C1.COC1CN(C(=O)OC(C)(C)C)C1.COC1CN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)C1.COC1CNC1.O=CC(F)(F)F
InChIInChI=1S/C26H24F4N6O3.C9H17NO3.C8H15NO3.C4H9NO.C2HF3O/c1-35-22-6-4-16(10-21(22)33-25(35)32-20-9-15(26(28,29)30)3-5-19(20)27)39-17-7-8-31-23(11-17)34-24(37)14-36-12-18(13-36)38-2;1-9(2,3)13-8(11)10-5-7(6-10)12-4;1-8(2,3)12-7(11)9-4-6(10)5-9;1-6-4-2-5-3-4;3-2(4,5)1-6/h3-11,18H,12-14H2,1-2H3,(H,32,33)(H,31,34,37);7H,5-6H2,1-4H3;6,10H,4-5H2,1-3H3;4-5H,2-3H2,1H3;1H
InChIKeyKUUFLRHZGQQJSZ-UHFFFAOYSA-N
XLogP7.13
TPSA220.41 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.10
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde (CID 159246874) is tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CC(O)C1.COC1CN(C(=O)OC(C)(C)C)C1.COC1CN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)C1.COC1CNC1.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde?
The InChIKey is KUUFLRHZGQQJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O3.C9H17NO3.C8H15NO3.C4H9NO.C2HF3O/c1-35-22-6-4-16(10-21(22)33-25(35)32-20-9-15(26(28,29)30)3-5-19(20)27)39-17-7-8-31-23(11-17)34-24(37)14-36-12-18(13-36)38-2;1-9(2,3)13-8(11)10-5-7(6-10)12-4;1-8(2,3)12-7(11)9-4-6(10)5-9;1-6-4-2-5-3-4;3-2(4,5)1-6/h3-11,18H,12-14H2,1-2H3,(H,32,33)(H,31,34,37);7H,5-6H2,1-4H3;6,10H,4-5H2,1-3H3;4-5H,2-3H2,1H3;1H.
What are the key properties of tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde?
tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1090.10 g/mol, XLogP of 7.13, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methoxyazetidine-1-carboxylate;N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(3-methoxyazetidin-1-yl)acetamide;3-methoxyazetidine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159246874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).