2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile

C25H27F4N3O2 — CID 90157978

About 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile

2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile (PubChem CID 90157978) has the molecular formula C25H27F4N3O2 and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
• PubChem CID: 90157978
• Molecular Formula: C25H27F4N3O2
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.20
• IUPAC Name: 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
• SMILES: COc1ccc(F)c(N2CCC(COc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC#N)cc3)C2)c1
• InChI: InChI=1S/C25H27F4N3O2/c1-33-22-6-7-23(26)24(13-22)31-11-9-17(14-31)16-34-21-4-2-19(3-5-21)32-15-18(25(27,28)29)12-20(32)8-10-30/h2-7,13,17-18,20H,8-9,11-12,14-16H2,1H3/t17?,18-,20+/m1/s1
• InChIKey: CKAGBHQJSHCXTD-FLXSOZOKSA-N
• XLogP: 5.41
• TPSA: 48.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile (CID 90157978) is 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile is COc1ccc(F)c(N2CCC(COc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC#N)cc3)C2)c1.

What is the InChIKey of 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?

The InChIKey is CKAGBHQJSHCXTD-FLXSOZOKSA-N. The full InChI is InChI=1S/C25H27F4N3O2/c1-33-22-6-7-23(26)24(13-22)31-11-9-17(14-31)16-34-21-4-2-19(3-5-21)32-15-18(25(27,28)29)12-20(32)8-10-30/h2-7,13,17-18,20H,8-9,11-12,14-16H2,1H3/t17?,18-,20+/m1/s1.

What are the key properties of 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?

2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile has a molecular weight of 477.50 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 90157978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).