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

C21H19F3N4O — CID 153209024

IUPAC(1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine
SMILESFC(F)(F)c1ccc(-c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)cn1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)17-7-6-14(11-25-17)18-27-19(28-29-18)20(8-9-20)12-26-16-10-15(16)13-4-2-1-3-5-13/h1-7,11,15-16,26H,8-10,12H2/t15?,16-/m0/s1
InChIKeyWLKDZAGDTCDOJT-LYKKTTPLSA-N
MW400.40 g/mol
LogP4.33
Rot. Bonds6

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

(1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine (PubChem CID 153209024) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name(1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine
PubChem CID153209024
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name(1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine
SMILESFC(F)(F)c1ccc(-c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)cn1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)17-7-6-14(11-25-17)18-27-19(28-29-18)20(8-9-20)12-26-16-10-15(16)13-4-2-1-3-5-13/h1-7,11,15-16,26H,8-10,12H2/t15?,16-/m0/s1
InChIKeyWLKDZAGDTCDOJT-LYKKTTPLSA-N
XLogP4.33
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.33
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]cyclopropyl]methyl]cyclopropan-1-amine?
The IUPAC name of (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine (CID 153209024) is (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]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]cyclopropyl]methyl]cyclopropan-1-amine?
The canonical SMILES for (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine is FC(F)(F)c1ccc(-c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)cn1.
What is the InChIKey of (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine?
The InChIKey is WLKDZAGDTCDOJT-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)17-7-6-14(11-25-17)18-27-19(28-29-18)20(8-9-20)12-26-16-10-15(16)13-4-2-1-3-5-13/h1-7,11,15-16,26H,8-10,12H2/t15?,16-/m0/s1.
What are the key properties of (1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine?
(1S)-2-phenyl-N-[[1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine has a molecular weight of 400.40 g/mol, XLogP of 4.33, 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]cyclopropyl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 153209024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).