N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide

C26H22F7N3O2 — CID 130431496

About N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide

N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide (PubChem CID 130431496) has the molecular formula C26H22F7N3O2 and a molecular weight of 541.47 g/mol. Its IUPAC name is N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide
• PubChem CID: 130431496
• Molecular Formula: C26H22F7N3O2
• Molecular Weight: 541.47 g/mol
• Exact Mass: 541.16
• IUPAC Name: N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1F)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
• InChI: InChI=1S/C26H22F7N3O2/c27-21-14-18(25(28,29)30)4-6-22(21)35-24(37)36-10-8-16(9-11-36)12-17-2-1-3-20(13-17)38-23-7-5-19(15-34-23)26(31,32)33/h1-7,13-16H,8-12H2,(H,35,37)
• InChIKey: GXCRMSRYQWPNJJ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide?

The IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide (CID 130431496) is N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide?

The canonical SMILES for N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1F)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1.

What is the InChIKey of N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide?

The InChIKey is GXCRMSRYQWPNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7N3O2/c27-21-14-18(25(28,29)30)4-6-22(21)35-24(37)36-10-8-16(9-11-36)12-17-2-1-3-20(13-17)38-23-7-5-19(15-34-23)26(31,32)33/h1-7,13-16H,8-12H2,(H,35,37).

What are the key properties of N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide?

N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide has a molecular weight of 541.47 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 130431496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).