(2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide

C30H34F5N3O3 — CID 118125915

About (2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide

(2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 118125915) has the molecular formula C30H34F5N3O3 and a molecular weight of 579.61 g/mol. Its IUPAC name is (2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 118125915
• Molecular Formula: C30H34F5N3O3
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.25
• IUPAC Name: (2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1c(F)cccc1-c1ccc(OCC2CCN(CC3(C(F)(F)F)CCC3)CC2)cc1F
• InChI: InChI=1S/C30H34F5N3O3/c31-23-5-1-4-22(26(23)28(40)38-13-2-6-25(38)27(36)39)21-8-7-20(16-24(21)32)41-17-19-9-14-37(15-10-19)18-29(11-3-12-29)30(33,34)35/h1,4-5,7-8,16,19,25H,2-3,6,9-15,17-18H2,(H2,36,39)/t25-/m0/s1
• InChIKey: CGKQWHPVUXVTJC-VWLOTQADSA-N
• XLogP: 5.55
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (CID 118125915) is (2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)c1c(F)cccc1-c1ccc(OCC2CCN(CC3(C(F)(F)F)CCC3)CC2)cc1F.

What is the InChIKey of (2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is CGKQWHPVUXVTJC-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34F5N3O3/c31-23-5-1-4-22(26(23)28(40)38-13-2-6-25(38)27(36)39)21-8-7-20(16-24(21)32)41-17-19-9-14-37(15-10-19)18-29(11-3-12-29)30(33,34)35/h1,4-5,7-8,16,19,25H,2-3,6,9-15,17-18H2,(H2,36,39)/t25-/m0/s1.

What are the key properties of (2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 579.61 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118125915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).