[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone

C32H41ClF2N4O3 — CID 58295171

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone (PubChem CID 58295171) has the molecular formula C32H41ClF2N4O3 and a molecular weight of 603.15 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone
• PubChem CID: 58295171
• Molecular Formula: C32H41ClF2N4O3
• Molecular Weight: 603.15 g/mol
• Exact Mass: 602.28
• IUPAC Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone
• SMILES: CC(C)(C)N1C[C@@H](C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)N(C(=O)N3CCOCC3)CC2)[C@H](c2ccc(F)cc2F)C1
• InChI: InChI=1S/C32H41ClF2N4O3/c1-32(2,3)38-20-26(25-11-10-24(34)19-28(25)35)27(21-38)30(40)36-12-4-5-29(22-6-8-23(33)9-7-22)39(14-13-36)31(41)37-15-17-42-18-16-37/h6-11,19,26-27,29H,4-5,12-18,20-21H2,1-3H3/t26-,27+,29-/m0/s1
• InChIKey: HALIRDAXLBXIEL-GKRYNVPLSA-N
• XLogP: 5.55
• TPSA: 56.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.15
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone?

The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone (CID 58295171) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone.

What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone?

The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone is CC(C)(C)N1C[C@@H](C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)N(C(=O)N3CCOCC3)CC2)[C@H](c2ccc(F)cc2F)C1.

What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone?

The InChIKey is HALIRDAXLBXIEL-GKRYNVPLSA-N. The full InChI is InChI=1S/C32H41ClF2N4O3/c1-32(2,3)38-20-26(25-11-10-24(34)19-28(25)35)27(21-38)30(40)36-12-4-5-29(22-6-8-23(33)9-7-22)39(14-13-36)31(41)37-15-17-42-18-16-37/h6-11,19,26-27,29H,4-5,12-18,20-21H2,1-3H3/t26-,27+,29-/m0/s1.

What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone?

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone has a molecular weight of 603.15 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(morpholine-4-carbonyl)-1,4-diazocan-1-yl]methanone is sourced from PubChem (CID 58295171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).