N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)

C13H12F6N4O5 — CID 75530724

IUPACN-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCNCc1nc(-c2ccncc2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10N4O.2C2HF3O2/c1-10-6-8-12-9(13-14-8)7-2-4-11-5-3-7;2*3-2(4,5)1(6)7/h2-5,10H,6H2,1H3;2*(H,6,7)
InChIKeyCBAQQTPYHLDHGD-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.12
Rot. Bonds3

About N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)

N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 75530724) has the molecular formula C13H12F6N4O5 and a molecular weight of 418.25 g/mol. Its IUPAC name is N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID75530724
Molecular FormulaC13H12F6N4O5
Molecular Weight418.25 g/mol
Exact Mass418.07
IUPAC NameN-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCNCc1nc(-c2ccncc2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10N4O.2C2HF3O2/c1-10-6-8-12-9(13-14-8)7-2-4-11-5-3-7;2*3-2(4,5)1(6)7/h2-5,10H,6H2,1H3;2*(H,6,7)
InChIKeyCBAQQTPYHLDHGD-UHFFFAOYSA-N
XLogP2.12
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamic acid
CID 69190964
tert-butyl N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]carbamate
CID 56770463
4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56751844
cis-(1S,3R)-2,2-dimethyl-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859031
N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]acetamide
CID 90562852
(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanol
CID 37134678
4-methylsulfanyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 78839044
N-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methanamine;dihydrochloride
CID 54592854
1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;2,2,2-trifluoroacetic acid
CID 75530723
1-cyclopropyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 43655500
(2R)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
CID 119369964
N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 90563058

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 75530724) is N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is CNCc1nc(-c2ccncc2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CBAQQTPYHLDHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O.2C2HF3O2/c1-10-6-8-12-9(13-14-8)7-2-4-11-5-3-7;2*3-2(4,5)1(6)7/h2-5,10H,6H2,1H3;2*(H,6,7).
What are the key properties of N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 418.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 75530724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).