4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide

C31H35F4N5O — CID 57336140

About 4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide

4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide (PubChem CID 57336140) has the molecular formula C31H35F4N5O and a molecular weight of 569.65 g/mol. Its IUPAC name is 4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide
• PubChem CID: 57336140
• Molecular Formula: C31H35F4N5O
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: 4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide
• SMILES: Cc1cc(O)cc(N2CCC(/N=C(/Nc3ccc(C(F)(F)F)cc3)N3CCC(F)(c4ncccc4C)CC3)CC2)c1
• InChI: InChI=1S/C31H35F4N5O/c1-21-18-26(20-27(41)19-21)39-14-9-25(10-15-39)38-29(37-24-7-5-23(6-8-24)31(33,34)35)40-16-11-30(32,12-17-40)28-22(2)4-3-13-36-28/h3-8,13,18-20,25,41H,9-12,14-17H2,1-2H3,(H,37,38)
• InChIKey: OTYBMWPWAHXBJC-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 63.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide?

The IUPAC name of 4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide (CID 57336140) is 4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide.

What is the SMILES notation for 4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide?

The canonical SMILES for 4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide is Cc1cc(O)cc(N2CCC(/N=C(/Nc3ccc(C(F)(F)F)cc3)N3CCC(F)(c4ncccc4C)CC3)CC2)c1.

What is the InChIKey of 4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide?

The InChIKey is OTYBMWPWAHXBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O/c1-21-18-26(20-27(41)19-21)39-14-9-25(10-15-39)38-29(37-24-7-5-23(6-8-24)31(33,34)35)40-16-11-30(32,12-17-40)28-22(2)4-3-13-36-28/h3-8,13,18-20,25,41H,9-12,14-17H2,1-2H3,(H,37,38).

What are the key properties of 4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide?

4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide has a molecular weight of 569.65 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N'-[1-(3-hydroxy-5-methylphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 57336140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).