N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate

C64H90F6N8O6 — CID 158361139

About N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate

N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate (PubChem CID 158361139) has the molecular formula C64H90F6N8O6 and a molecular weight of 1181.46 g/mol. Its IUPAC name is N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate
• PubChem CID: 158361139
• Molecular Formula: C64H90F6N8O6
• Molecular Weight: 1181.46 g/mol
• Exact Mass: 1180.69
• IUPAC Name: N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate
• SMILES: CC(C)N(C(=O)C(F)(F)F)C1CN(C(=O)OC(C)(C)C)C1.CC(C)N(C(=O)C(F)(F)F)C1CN(C(c2ccccc2)c2ccccc2)C1.CC(C)NC1CN(C(=O)OC(C)(C)C)C1.CC(C)NC1CN(C(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C21H23F3N2O.C19H24N2.C13H21F3N2O3.C11H22N2O2/c1-15(2)26(20(27)21(22,23)24)18-13-25(14-18)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-15(2)20-18-13-21(14-18)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-8(2)18(10(19)13(14,15)16)9-6-17(7-9)11(20)21-12(3,4)5;1-8(2)12-9-6-13(7-9)10(14)15-11(3,4)5/h3-12,15,18-19H,13-14H2,1-2H3;3-12,15,18-20H,13-14H2,1-2H3;8-9H,6-7H2,1-5H3;8-9,12H,6-7H2,1-5H3
• InChIKey: GTMGBRYNROFKAU-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.46
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate?

The IUPAC name of N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate (CID 158361139) is N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate.

What is the SMILES notation for N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate?

The canonical SMILES for N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate is CC(C)N(C(=O)C(F)(F)F)C1CN(C(=O)OC(C)(C)C)C1.CC(C)N(C(=O)C(F)(F)F)C1CN(C(c2ccccc2)c2ccccc2)C1.CC(C)NC1CN(C(=O)OC(C)(C)C)C1.CC(C)NC1CN(C(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate?

The InChIKey is GTMGBRYNROFKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O.C19H24N2.C13H21F3N2O3.C11H22N2O2/c1-15(2)26(20(27)21(22,23)24)18-13-25(14-18)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-15(2)20-18-13-21(14-18)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-8(2)18(10(19)13(14,15)16)9-6-17(7-9)11(20)21-12(3,4)5;1-8(2)12-9-6-13(7-9)10(14)15-11(3,4)5/h3-12,15,18-19H,13-14H2,1-2H3;3-12,15,18-20H,13-14H2,1-2H3;8-9H,6-7H2,1-5H3;8-9,12H,6-7H2,1-5H3.

What are the key properties of N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate?

N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate has a molecular weight of 1181.46 g/mol, XLogP of 11.73, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzhydrylazetidin-3-yl)-2,2,2-trifluoro-N-propan-2-ylacetamide;1-benzhydryl-N-propan-2-ylazetidin-3-amine;tert-butyl 3-(propan-2-ylamino)azetidine-1-carboxylate;tert-butyl 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 158361139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).