tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate

C21H24F3N3O2 — CID 56675761

IUPACtert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(c2ccc(C(F)(F)F)cc2)c2cccnc2)C1
InChIInChI=1S/C21H24F3N3O2/c1-20(2,3)29-19(28)27-12-17(13-27)26-18(15-5-4-10-25-11-15)14-6-8-16(9-7-14)21(22,23)24/h4-11,17-18,26H,12-13H2,1-3H3
InChIKeyRVEIQXOZDBDUJW-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate (PubChem CID 56675761) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate
PubChem CID56675761
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Nametert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(c2ccc(C(F)(F)F)cc2)c2cccnc2)C1
InChIInChI=1S/C21H24F3N3O2/c1-20(2,3)29-19(28)27-12-17(13-27)26-18(15-5-4-10-25-11-15)14-6-8-16(9-7-14)21(22,23)24/h4-11,17-18,26H,12-13H2,1-3H3
InChIKeyRVEIQXOZDBDUJW-UHFFFAOYSA-N
XLogP4.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate (CID 56675761) is tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(c2ccc(C(F)(F)F)cc2)c2cccnc2)C1.
What is the InChIKey of tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate?
The InChIKey is RVEIQXOZDBDUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-20(2,3)29-19(28)27-12-17(13-27)26-18(15-5-4-10-25-11-15)14-6-8-16(9-7-14)21(22,23)24/h4-11,17-18,26H,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate has a molecular weight of 407.44 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 56675761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).