(2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide

C29H37F3N4O3 — CID 138673027

About (2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide

(2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 138673027) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is (2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 138673027
• Molecular Formula: C29H37F3N4O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: (2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(-c2ccc(OCC3CCN(CC(C)(C)C(F)(F)F)CC3)cn2)ccc1C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C29H37F3N4O3/c1-19-15-21(6-8-23(19)27(38)36-12-4-5-25(36)26(33)37)24-9-7-22(16-34-24)39-17-20-10-13-35(14-11-20)18-28(2,3)29(30,31)32/h6-9,15-16,20,25H,4-5,10-14,17-18H2,1-3H3,(H2,33,37)/t25-/m0/s1
• InChIKey: NHMGWZVWEOJXQT-VWLOTQADSA-N
• XLogP: 4.83
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (CID 138673027) is (2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is Cc1cc(-c2ccc(OCC3CCN(CC(C)(C)C(F)(F)F)CC3)cn2)ccc1C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of (2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is NHMGWZVWEOJXQT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-19-15-21(6-8-23(19)27(38)36-12-4-5-25(36)26(33)37)24-9-7-22(16-34-24)39-17-20-10-13-35(14-11-20)18-28(2,3)29(30,31)32/h6-9,15-16,20,25H,4-5,10-14,17-18H2,1-3H3,(H2,33,37)/t25-/m0/s1.

What are the key properties of (2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138673027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).