[3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate

C13H15F6N3O5 — CID 146314067

IUPAC[3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(NCC1CN(C(=O)C(F)(F)F)CCO1)C1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C13H15F6N3O5/c14-12(15,16)10(24)21-1-2-26-8(6-21)3-20-9(23)7-4-22(5-7)27-11(25)13(17,18)19/h7-8H,1-6H2,(H,20,23)
InChIKeyDCTXGTYJHZVHMP-UHFFFAOYSA-N
MW407.27 g/mol
LogP-0.16
Rot. Bonds4

About [3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate

[3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 146314067) has the molecular formula C13H15F6N3O5 and a molecular weight of 407.27 g/mol. Its IUPAC name is [3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID146314067
Molecular FormulaC13H15F6N3O5
Molecular Weight407.27 g/mol
Exact Mass407.09
IUPAC Name[3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(NCC1CN(C(=O)C(F)(F)F)CCO1)C1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C13H15F6N3O5/c14-12(15,16)10(24)21-1-2-26-8(6-21)3-20-9(23)7-4-22(5-7)27-11(25)13(17,18)19/h7-8H,1-6H2,(H,20,23)
InChIKeyDCTXGTYJHZVHMP-UHFFFAOYSA-N
XLogP-0.16
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 146314067) is [3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate is O=C(NCC1CN(C(=O)C(F)(F)F)CCO1)C1CN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is DCTXGTYJHZVHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6N3O5/c14-12(15,16)10(24)21-1-2-26-8(6-21)3-20-9(23)7-4-22(5-7)27-11(25)13(17,18)19/h7-8H,1-6H2,(H,20,23).
What are the key properties of [3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 407.27 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methylcarbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146314067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).