(3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride

C20H20ClF4N7O2 — CID 155012955

About (3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride

(3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride (PubChem CID 155012955) has the molecular formula C20H20ClF4N7O2 and a molecular weight of 501.87 g/mol. Its IUPAC name is (3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
• PubChem CID: 155012955
• Molecular Formula: C20H20ClF4N7O2
• Molecular Weight: 501.87 g/mol
• Exact Mass: 501.13
• IUPAC Name: (3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCC[C@@H](c2nc(-c3ccc(Nc4ccc(OC(F)(F)F)c(F)c4)nc3)no2)C1
• InChI: InChI=1S/C20H19F4N7O2.ClH/c21-14-8-13(4-5-15(14)32-20(22,23)24)28-16-6-3-11(9-27-16)17-29-18(33-30-17)12-2-1-7-31(10-12)19(25)26;/h3-6,8-9,12H,1-2,7,10H2,(H3,25,26)(H,27,28);1H/t12-;/m1./s1
• InChIKey: XWXPVNJOBDPHRL-UTONKHPSSA-N
• XLogP: 4.41
• TPSA: 126.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.87
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride?

The IUPAC name of (3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride (CID 155012955) is (3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride.

What is the SMILES notation for (3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride?

The canonical SMILES for (3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@@H](c2nc(-c3ccc(Nc4ccc(OC(F)(F)F)c(F)c4)nc3)no2)C1.

What is the InChIKey of (3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride?

The InChIKey is XWXPVNJOBDPHRL-UTONKHPSSA-N. The full InChI is InChI=1S/C20H19F4N7O2.ClH/c21-14-8-13(4-5-15(14)32-20(22,23)24)28-16-6-3-11(9-27-16)17-29-18(33-30-17)12-2-1-7-31(10-12)19(25)26;/h3-6,8-9,12H,1-2,7,10H2,(H3,25,26)(H,27,28);1H/t12-;/m1./s1.

What are the key properties of (3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride?

(3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride has a molecular weight of 501.87 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[6-[3-fluoro-4-(trifluoromethoxy)anilino]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 155012955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).