(1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

C25H24F8N2O3S — CID 118217589

About (1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

(1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 118217589) has the molecular formula C25H24F8N2O3S and a molecular weight of 584.53 g/mol. Its IUPAC name is (1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
• PubChem CID: 118217589
• Molecular Formula: C25H24F8N2O3S
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.14
• IUPAC Name: (1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
• SMILES: NC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCCC1
• InChI: InChI=1S/C25H24F8N2O3S/c26-18-7-9-19(10-8-18)39(37,38)22(13-14-35(15-22)20(36)21(34)11-1-2-12-21)16-3-5-17(6-4-16)23(27,24(28,29)30)25(31,32)33/h3-10H,1-2,11-15,34H2/t22-/m0/s1
• InChIKey: XQDBTOZUHSONFS-QFIPXVFZSA-N
• XLogP: 5.29
• TPSA: 80.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?

The IUPAC name of (1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (CID 118217589) is (1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is NC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCCC1.

What is the InChIKey of (1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?

The InChIKey is XQDBTOZUHSONFS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24F8N2O3S/c26-18-7-9-19(10-8-18)39(37,38)22(13-14-35(15-22)20(36)21(34)11-1-2-12-21)16-3-5-17(6-4-16)23(27,24(28,29)30)25(31,32)33/h3-10H,1-2,11-15,34H2/t22-/m0/s1.

What are the key properties of (1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?

(1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 584.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118217589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).