(2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide

C30H38FN3O4 — CID 129119655

About (2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide

(2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 129119655) has the molecular formula C30H38FN3O4 and a molecular weight of 523.65 g/mol. Its IUPAC name is (2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 129119655
• Molecular Formula: C30H38FN3O4
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.28
• IUPAC Name: (2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide
• SMILES: CC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5CC[C@H](O)[C@H]5C(N)=O)cc4F)cc3)CC2)CCC1
• InChI: InChI=1S/C30H38FN3O4/c1-30(12-2-13-30)19-33-14-9-20(10-15-33)18-38-23-6-3-21(4-7-23)24-8-5-22(17-25(24)31)29(37)34-16-11-26(35)27(34)28(32)36/h3-8,17,20,26-27,35H,2,9-16,18-19H2,1H3,(H2,32,36)/t26-,27-/m0/s1
• InChIKey: SGHXBQPVZKQSPW-SVBPBHIXSA-N
• XLogP: 3.83
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide (CID 129119655) is (2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide is CC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5CC[C@H](O)[C@H]5C(N)=O)cc4F)cc3)CC2)CCC1.

What is the InChIKey of (2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide?

The InChIKey is SGHXBQPVZKQSPW-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H38FN3O4/c1-30(12-2-13-30)19-33-14-9-20(10-15-33)18-38-23-6-3-21(4-7-23)24-8-5-22(17-25(24)31)29(37)34-16-11-26(35)27(34)28(32)36/h3-8,17,20,26-27,35H,2,9-16,18-19H2,1H3,(H2,32,36)/t26-,27-/m0/s1.

What are the key properties of (2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide?

(2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 523.65 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[3-fluoro-4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 129119655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).