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

C30H37F2N3O3 — CID 118147968

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

(2S)-1-[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 118147968) has the molecular formula C30H37F2N3O3 and a molecular weight of 525.64 g/mol. Its IUPAC name is (2S)-1-[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 118147968
• Molecular Formula: C30H37F2N3O3
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.28
• IUPAC Name: (2S)-1-[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: CC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5CCC[C@H]5C(N)=O)cc4F)c(F)c3)CC2)CCC1
• InChI: InChI=1S/C30H37F2N3O3/c1-30(11-3-12-30)19-34-14-9-20(10-15-34)18-38-22-6-8-24(26(32)17-22)23-7-5-21(16-25(23)31)29(37)35-13-2-4-27(35)28(33)36/h5-8,16-17,20,27H,2-4,9-15,18-19H2,1H3,(H2,33,36)/t27-/m0/s1
• InChIKey: KBCSDCPJSKBAIS-MHZLTWQESA-N
• XLogP: 5.00
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (CID 118147968) is (2S)-1-[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is CC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5CCC[C@H]5C(N)=O)cc4F)c(F)c3)CC2)CCC1.

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

The InChIKey is KBCSDCPJSKBAIS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H37F2N3O3/c1-30(11-3-12-30)19-34-14-9-20(10-15-34)18-38-22-6-8-24(26(32)17-22)23-7-5-21(16-25(23)31)29(37)35-13-2-4-27(35)28(33)36/h5-8,16-17,20,27H,2-4,9-15,18-19H2,1H3,(H2,33,36)/t27-/m0/s1.

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

(2S)-1-[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 525.64 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118147968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).