2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

C20H17F6NO4 — CID 87262743

About 2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 87262743) has the molecular formula C20H17F6NO4 and a molecular weight of 449.35 g/mol. Its IUPAC name is 2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
• PubChem CID: 87262743
• Molecular Formula: C20H17F6NO4
• Molecular Weight: 449.35 g/mol
• Exact Mass: 449.11
• IUPAC Name: 2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1C[C@H](C(F)(F)F)CN1c1ccc(Oc2ccccc2OC(F)(F)F)cc1
• InChI: InChI=1S/C20H17F6NO4/c21-19(22,23)12-9-14(10-18(28)29)27(11-12)13-5-7-15(8-6-13)30-16-3-1-2-4-17(16)31-20(24,25)26/h1-8,12,14H,9-11H2,(H,28,29)/t12-,14-/m0/s1
• InChIKey: TVXOVCKZHVNQJQ-JSGCOSHPSA-N
• XLogP: 5.61
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.35
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 87262743) is 2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is O=C(O)C[C@@H]1C[C@H](C(F)(F)F)CN1c1ccc(Oc2ccccc2OC(F)(F)F)cc1.

What is the InChIKey of 2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

The InChIKey is TVXOVCKZHVNQJQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H17F6NO4/c21-19(22,23)12-9-14(10-18(28)29)27(11-12)13-5-7-15(8-6-13)30-16-3-1-2-4-17(16)31-20(24,25)26/h1-8,12,14H,9-11H2,(H,28,29)/t12-,14-/m0/s1.

What are the key properties of 2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?

2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 449.35 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 87262743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).