[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C31H36F4N2O3 — CID 130187157

About [(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 130187157) has the molecular formula C31H36F4N2O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is [(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
• PubChem CID: 130187157
• Molecular Formula: C31H36F4N2O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: [(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
• SMILES: C#CCOc1cc(C(F)(F)F)ccc1C1CCN(C(=O)[C@]2(F)CN(C(C)(C)C)C[C@H]2c2ccc(OC)cc2)CC1
• InChI: InChI=1S/C31H36F4N2O3/c1-6-17-40-27-18-23(31(33,34)35)9-12-25(27)21-13-15-36(16-14-21)28(38)30(32)20-37(29(2,3)4)19-26(30)22-7-10-24(39-5)11-8-22/h1,7-12,18,21,26H,13-17,19-20H2,2-5H3/t26-,30-/m0/s1
• InChIKey: HKPOSPHOIYDDMB-YZNIXAGQSA-N
• XLogP: 6.04
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The IUPAC name of [(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 130187157) is [(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

What is the SMILES notation for [(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The canonical SMILES for [(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is C#CCOc1cc(C(F)(F)F)ccc1C1CCN(C(=O)[C@]2(F)CN(C(C)(C)C)C[C@H]2c2ccc(OC)cc2)CC1.

What is the InChIKey of [(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The InChIKey is HKPOSPHOIYDDMB-YZNIXAGQSA-N. The full InChI is InChI=1S/C31H36F4N2O3/c1-6-17-40-27-18-23(31(33,34)35)9-12-25(27)21-13-15-36(16-14-21)28(38)30(32)20-37(29(2,3)4)19-26(30)22-7-10-24(39-5)11-8-22/h1,7-12,18,21,26H,13-17,19-20H2,2-5H3/t26-,30-/m0/s1.

What are the key properties of [(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 560.63 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 130187157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).