2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide

C20H19F3N6O2 — CID 118308130

IUPAC2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide
SMILESCc1noc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C20H19F3N6O2/c1-11-26-18(31-29-11)14-6-3-2-5-13(14)17(30)27-15-7-4-8-16(15)28-19-24-9-12(10-25-19)20(21,22)23/h2-3,5-6,9-10,15-16H,4,7-8H2,1H3,(H,27,30)(H,24,25,28)/t15-,16-/m0/s1
InChIKeyVKQITOHHZFRWOU-HOTGVXAUSA-N
MW432.41 g/mol
LogP3.62
Rot. Bonds5

About 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide

2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide (PubChem CID 118308130) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide.

Molecular Properties

Compound Name2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide
PubChem CID118308130
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide
SMILESCc1noc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C20H19F3N6O2/c1-11-26-18(31-29-11)14-6-3-2-5-13(14)17(30)27-15-7-4-8-16(15)28-19-24-9-12(10-25-19)20(21,22)23/h2-3,5-6,9-10,15-16H,4,7-8H2,1H3,(H,27,30)(H,24,25,28)/t15-,16-/m0/s1
InChIKeyVKQITOHHZFRWOU-HOTGVXAUSA-N
XLogP3.62
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide?
The IUPAC name of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide (CID 118308130) is 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide.
What is the SMILES notation for 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide?
The canonical SMILES for 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide is Cc1noc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2ncc(C(F)(F)F)cn2)n1.
What is the InChIKey of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide?
The InChIKey is VKQITOHHZFRWOU-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-11-26-18(31-29-11)14-6-3-2-5-13(14)17(30)27-15-7-4-8-16(15)28-19-24-9-12(10-25-19)20(21,22)23/h2-3,5-6,9-10,15-16H,4,7-8H2,1H3,(H,27,30)(H,24,25,28)/t15-,16-/m0/s1.
What are the key properties of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide?
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide has a molecular weight of 432.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide is sourced from PubChem (CID 118308130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).