(2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide

C30H36F4N4O4 — CID 129098738

About (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide (PubChem CID 129098738) has the molecular formula C30H36F4N4O4 and a molecular weight of 592.63 g/mol. Its IUPAC name is (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide
• PubChem CID: 129098738
• Molecular Formula: C30H36F4N4O4
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.27
• IUPAC Name: (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide
• SMILES: C[C@@]1(C(N)=O)C[C@@H](O)CN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1F
• InChI: InChI=1S/C30H36F4N4O4/c1-28(27(35)41)14-22(39)16-38(28)26(40)23-5-3-20(13-24(23)31)21-4-6-25(36-15-21)42-17-19-7-11-37(12-8-19)18-29(9-2-10-29)30(32,33)34/h3-6,13,15,19,22,39H,2,7-12,14,16-18H2,1H3,(H2,35,41)/t22-,28+/m1/s1
• InChIKey: SCMVCTBFQOMYES-DFHRPNOPSA-N
• XLogP: 4.16
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide (CID 129098738) is (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide is C[C@@]1(C(N)=O)C[C@@H](O)CN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1F.

What is the InChIKey of (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide?

The InChIKey is SCMVCTBFQOMYES-DFHRPNOPSA-N. The full InChI is InChI=1S/C30H36F4N4O4/c1-28(27(35)41)14-22(39)16-38(28)26(40)23-5-3-20(13-24(23)31)21-4-6-25(36-15-21)42-17-19-7-11-37(12-8-19)18-29(9-2-10-29)30(32,33)34/h3-6,13,15,19,22,39H,2,7-12,14,16-18H2,1H3,(H2,35,41)/t22-,28+/m1/s1.

What are the key properties of (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide?

(2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide has a molecular weight of 592.63 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 129098738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).