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

C22H23F3N6O2 — CID 118308090

IUPACN-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-c1nc(C)no1
InChIInChI=1S/C22H23F3N6O2/c1-3-15-19(26-11-18(28-15)22(23,24)25)29-16-9-6-10-17(16)30-20(32)13-7-4-5-8-14(13)21-27-12(2)31-33-21/h4-5,7-8,11,16-17H,3,6,9-10H2,1-2H3,(H,26,29)(H,30,32)/t16-,17-/m0/s1
InChIKeyWDOSOPAABKRJHF-IRXDYDNUSA-N
MW460.46 g/mol
LogP4.18
Rot. Bonds6

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

N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (PubChem CID 118308090) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
PubChem CID118308090
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC NameN-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-c1nc(C)no1
InChIInChI=1S/C22H23F3N6O2/c1-3-15-19(26-11-18(28-15)22(23,24)25)29-16-9-6-10-17(16)30-20(32)13-7-4-5-8-14(13)21-27-12(2)31-33-21/h4-5,7-8,11,16-17H,3,6,9-10H2,1-2H3,(H,26,29)(H,30,32)/t16-,17-/m0/s1
InChIKeyWDOSOPAABKRJHF-IRXDYDNUSA-N
XLogP4.18
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (CID 118308090) is N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is CCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-c1nc(C)no1.
What is the InChIKey of N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The InChIKey is WDOSOPAABKRJHF-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-3-15-19(26-11-18(28-15)22(23,24)25)29-16-9-6-10-17(16)30-20(32)13-7-4-5-8-14(13)21-27-12(2)31-33-21/h4-5,7-8,11,16-17H,3,6,9-10H2,1-2H3,(H,26,29)(H,30,32)/t16-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide has a molecular weight of 460.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 118308090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).