1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C40H38F6N10O7 — CID 161282446

IUPAC1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOc1ccc(N2CCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CC2)nc1.COc1ccc(N2CCNCC2)nc1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C20H18F3N5O3.C10H5F3N2O3.C10H15N3O/c1-30-15-5-6-16(24-12-15)27-7-9-28(10-8-27)18(29)14-4-2-3-13(11-14)17-25-19(31-26-17)20(21,22)23;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17;1-14-9-2-3-10(12-8-9)13-6-4-11-5-7-13/h2-6,11-12H,7-10H2,1H3;1-4H,(H,16,17);2-3,8,11H,4-7H2,1H3
InChIKeyVFGPZRGVZMXTER-UHFFFAOYSA-N
MW884.79 g/mol
LogP6.07
Rot. Bonds8

About 1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 161282446) has the molecular formula C40H38F6N10O7 and a molecular weight of 884.79 g/mol. Its IUPAC name is 1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID161282446
Molecular FormulaC40H38F6N10O7
Molecular Weight884.79 g/mol
Exact Mass884.28
IUPAC Name1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOc1ccc(N2CCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CC2)nc1.COc1ccc(N2CCNCC2)nc1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C20H18F3N5O3.C10H5F3N2O3.C10H15N3O/c1-30-15-5-6-16(24-12-15)27-7-9-28(10-8-27)18(29)14-4-2-3-13(11-14)17-25-19(31-26-17)20(21,22)23;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17;1-14-9-2-3-10(12-8-9)13-6-4-11-5-7-13/h2-6,11-12H,7-10H2,1H3;1-4H,(H,16,17);2-3,8,11H,4-7H2,1H3
InChIKeyVFGPZRGVZMXTER-UHFFFAOYSA-N
XLogP6.07
TPSA198.20 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.79
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid with MolForge

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Related Compounds

(4-(5-Methoxypyridin-2-yl)piperazin-1-yl)(3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)phenyl)methanone
CID 53327861
N-[2-[(5-methoxypyridin-2-yl)-methylamino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71187319
6-(3,5-Dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 158254384
2-[(2-Piperazin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-3-one;hydrobromide
CID 158365603
CID 172941001
CID 172941001
2-[(3R,6R)-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile;2-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;hydrochloride
CID 157479013
Tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;3-nitro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoic acid
CID 157527011
(2,2-difluoroacetyl) 2,2-difluoroacetate;N-[6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]-2-methylpyridine-4-carboxamide;N-[6-(N'-hydroxycarbamimidoyl)-2,3-dihydrofuro[3,2-b]pyridin-3-yl]-2-methylpyridine-4-carboxamide
CID 157885184
6-(3-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-3-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 158396598
[3-Amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-piperazin-1-ylmethanone;tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate
CID 158513144
2-amino-1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone;N-[2-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide;pyridine-2-carboxylic acid
CID 159829331
6-[3,3-Dimethyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-(3,3-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159894286

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 161282446) is 1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is COc1ccc(N2CCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CC2)nc1.COc1ccc(N2CCNCC2)nc1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is VFGPZRGVZMXTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3.C10H5F3N2O3.C10H15N3O/c1-30-15-5-6-16(24-12-15)27-7-9-28(10-8-27)18(29)14-4-2-3-13(11-14)17-25-19(31-26-17)20(21,22)23;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17;1-14-9-2-3-10(12-8-9)13-6-4-11-5-7-13/h2-6,11-12H,7-10H2,1H3;1-4H,(H,16,17);2-3,8,11H,4-7H2,1H3.
What are the key properties of 1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 884.79 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-pyridinyl)piperazine;[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 161282446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).