1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide

C₂₈H₃₁F₄N₅O — CID 156502788

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide

1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 156502788) has the molecular formula C₂₈H₃₁F₄N₅O and a molecular weight of 529.58 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 156502788
• Molecular Formula: C₂₈H₃₁F₄N₅O
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.25
• IUPAC Name: 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide
• SMILES: CN1CC[C@H](NC(=O)C2(c3ccc(-c4cccn4C)nc3)CCN(c3ccc(C(F)(F)F)cc3F)CC2)C1
• InChI: InChI=1S/C28H31F4N5O/c1-35-13-9-21(18-35)34-26(38)27(20-5-7-23(33-17-20)25-4-3-12-36(25)2)10-14-37(15-11-27)24-8-6-19(16-22(24)29)28(30,31)32/h3-8,12,16-17,21H,9-11,13-15,18H2,1-2H3,(H,34,38)/t21-/m0/s1
• InChIKey: PMZICILGNGJDQX-NRFANRHFSA-N
• XLogP: 4.60
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide (CID 156502788) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide is CN1CC[C@H](NC(=O)C2(c3ccc(-c4cccn4C)nc3)CCN(c3ccc(C(F)(F)F)cc3F)CC2)C1.

What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide?

The InChIKey is PMZICILGNGJDQX-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31F4N5O/c1-35-13-9-21(18-35)34-26(38)27(20-5-7-23(33-17-20)25-4-3-12-36(25)2)10-14-37(15-11-27)24-8-6-19(16-22(24)29)28(30,31)32/h3-8,12,16-17,21H,9-11,13-15,18H2,1-2H3,(H,34,38)/t21-/m0/s1.

What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide?

1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 529.58 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3S)-1-methylpyrrolidin-3-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 156502788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156502788 — identifiers, structure, computed properties (public domain)

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