3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide

C23H20F6N6O3 — CID 168858991

IUPAC3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide
SMILESCNC(=O)c1nc(-c2nccnc2C(C)N(CC2CC2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIInChI=1S/C23H20F6N6O3/c1-11(16-17(32-6-5-31-16)18-33-20(38-34-18)19(36)30-2)35(10-12-3-4-12)21(37)13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h5-9,11-12H,3-4,10H2,1-2H3,(H,30,36)
InChIKeyXBNSJBLZJSGKNO-UHFFFAOYSA-N
MW542.44 g/mol
LogP4.54
Rot. Bonds7

About 3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide

3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 168858991) has the molecular formula C23H20F6N6O3 and a molecular weight of 542.44 g/mol. Its IUPAC name is 3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide
PubChem CID168858991
Molecular FormulaC23H20F6N6O3
Molecular Weight542.44 g/mol
Exact Mass542.15
IUPAC Name3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide
SMILESCNC(=O)c1nc(-c2nccnc2C(C)N(CC2CC2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIInChI=1S/C23H20F6N6O3/c1-11(16-17(32-6-5-31-16)18-33-20(38-34-18)19(36)30-2)35(10-12-3-4-12)21(37)13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h5-9,11-12H,3-4,10H2,1-2H3,(H,30,36)
InChIKeyXBNSJBLZJSGKNO-UHFFFAOYSA-N
XLogP4.54
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[benzyl(methyl)amino]propan-2-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide
CID 71577194
US9670193, 21 (R)-N-(1-(benzyl(methyl)amino)propan-2-yl)-6-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)nicotinamide
CID 73356727
N-methyl-1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-N-[3-(trifluoromethyl)benzyl]methanamine
CID 16187375
3-(3-fluoro-2-pyridinyl)-5-(5-methyl-2-pyridinyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 145967936
N-[(R)-cyclopropyl-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3-fluoro-2-pyridinyl)-5-(5-methyl-2-pyridinyl)benzamide
CID 145969248
3-(3-fluoro-2-pyridinyl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(5-methyl-2-pyridinyl)benzamide
CID 145970905
3-(3-fluoro-2-pyridinyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]-5-(5-methyl-2-pyridinyl)benzamide
CID 145971129
3-(3-fluoro-2-pyridinyl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(5-methyl-2-pyridinyl)benzamide
CID 145989481
N-butyl-6-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridine-3-carboxamide
CID 155550674
N-propyl-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridine-3-carboxamide
CID 155560276
N-propan-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridine-3-carboxamide
CID 155562544
N-cyclohexyl-6-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridine-3-carboxamide
CID 155563629

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide (CID 168858991) is 3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide is CNC(=O)c1nc(-c2nccnc2C(C)N(CC2CC2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1.
What is the InChIKey of 3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XBNSJBLZJSGKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N6O3/c1-11(16-17(32-6-5-31-16)18-33-20(38-34-18)19(36)30-2)35(10-12-3-4-12)21(37)13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h5-9,11-12H,3-4,10H2,1-2H3,(H,30,36).
What are the key properties of 3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide?
3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 542.44 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]-(cyclopropylmethyl)amino]ethyl]pyrazin-2-yl]-N-methyl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 168858991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).