N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid

C17H18F6N2O3 — CID 131743401

IUPACN-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(N(CC1CNC1)[C@@H]1C[C@H]1c1ccccc1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O.C2HF3O2/c16-15(17,18)14(21)20(9-10-7-19-8-10)13-6-12(13)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,10,12-13,19H,6-9H2;(H,6,7)/t12-,13+;/m0./s1
InChIKeyJXESXPMWBMJPCJ-JHEYCYPBSA-N
MW412.33 g/mol
LogP2.79
Rot. Bonds4

About N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid

N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 131743401) has the molecular formula C17H18F6N2O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID131743401
Molecular FormulaC17H18F6N2O3
Molecular Weight412.33 g/mol
Exact Mass412.12
IUPAC NameN-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(N(CC1CNC1)[C@@H]1C[C@H]1c1ccccc1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O.C2HF3O2/c16-15(17,18)14(21)20(9-10-7-19-8-10)13-6-12(13)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,10,12-13,19H,6-9H2;(H,6,7)/t12-,13+;/m0./s1
InChIKeyJXESXPMWBMJPCJ-JHEYCYPBSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid (CID 131743401) is N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid is O=C(N(CC1CNC1)[C@@H]1C[C@H]1c1ccccc1)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is JXESXPMWBMJPCJ-JHEYCYPBSA-N. The full InChI is InChI=1S/C15H17F3N2O.C2HF3O2/c16-15(17,18)14(21)20(9-10-7-19-8-10)13-6-12(13)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,10,12-13,19H,6-9H2;(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid?
N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 412.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131743401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).