(2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid

C24H28F3NO3 — CID 71070491

IUPAC(2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(Oc2ccc(CCCCCCc3ccccc3)c(C(F)(F)F)c2)CN1
InChIInChI=1S/C24H28F3NO3/c25-24(26,27)21-14-19(31-20-15-22(23(29)30)28-16-20)13-12-18(21)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-14,20,22,28H,1-2,4,7-8,11,15-16H2,(H,29,30)/t20?,22-/m0/s1
InChIKeyUGJAZERCESSDAL-IAXKEJLGSA-N
MW435.49 g/mol
LogP5.24
Rot. Bonds10

About (2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid

(2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 71070491) has the molecular formula C24H28F3NO3 and a molecular weight of 435.49 g/mol. Its IUPAC name is (2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
PubChem CID71070491
Molecular FormulaC24H28F3NO3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name(2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(Oc2ccc(CCCCCCc3ccccc3)c(C(F)(F)F)c2)CN1
InChIInChI=1S/C24H28F3NO3/c25-24(26,27)21-14-19(31-20-15-22(23(29)30)28-16-20)13-12-18(21)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-14,20,22,28H,1-2,4,7-8,11,15-16H2,(H,29,30)/t20?,22-/m0/s1
InChIKeyUGJAZERCESSDAL-IAXKEJLGSA-N
XLogP5.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid (CID 71070491) is (2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(Oc2ccc(CCCCCCc3ccccc3)c(C(F)(F)F)c2)CN1.
What is the InChIKey of (2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is UGJAZERCESSDAL-IAXKEJLGSA-N. The full InChI is InChI=1S/C24H28F3NO3/c25-24(26,27)21-14-19(31-20-15-22(23(29)30)28-16-20)13-12-18(21)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-14,20,22,28H,1-2,4,7-8,11,15-16H2,(H,29,30)/t20?,22-/m0/s1.
What are the key properties of (2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
(2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 435.49 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(6-phenylhexyl)-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71070491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).