(1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine

C22H21F3N4O — CID 155266113

IUPAC(1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine
SMILESFC(F)(F)c1ccc(-c2nc(C3(CN[C@H]4CC4c4ccccc4)CCC3)no2)cn1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)18-8-7-15(12-26-18)19-28-20(29-30-19)21(9-4-10-21)13-27-17-11-16(17)14-5-2-1-3-6-14/h1-3,5-8,12,16-17,27H,4,9-11,13H2/t16?,17-/m0/s1
InChIKeyMYMVCSJYAZQPQU-DJNXLDHESA-N
MW414.43 g/mol
LogP4.72
Rot. Bonds6

About (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine

(1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine (PubChem CID 155266113) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name(1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine
PubChem CID155266113
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name(1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine
SMILESFC(F)(F)c1ccc(-c2nc(C3(CN[C@H]4CC4c4ccccc4)CCC3)no2)cn1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)18-8-7-15(12-26-18)19-28-20(29-30-19)21(9-4-10-21)13-27-17-11-16(17)14-5-2-1-3-6-14/h1-3,5-8,12,16-17,27H,4,9-11,13H2/t16?,17-/m0/s1
InChIKeyMYMVCSJYAZQPQU-DJNXLDHESA-N
XLogP4.72
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine?
The IUPAC name of (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine (CID 155266113) is (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine.
What is the SMILES notation for (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine?
The canonical SMILES for (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine is FC(F)(F)c1ccc(-c2nc(C3(CN[C@H]4CC4c4ccccc4)CCC3)no2)cn1.
What is the InChIKey of (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine?
The InChIKey is MYMVCSJYAZQPQU-DJNXLDHESA-N. The full InChI is InChI=1S/C22H21F3N4O/c23-22(24,25)18-8-7-15(12-26-18)19-28-20(29-30-19)21(9-4-10-21)13-27-17-11-16(17)14-5-2-1-3-6-14/h1-3,5-8,12,16-17,27H,4,9-11,13H2/t16?,17-/m0/s1.
What are the key properties of (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine?
(1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine has a molecular weight of 414.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 155266113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).