(3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid

C21H22F3NO3S — CID 149432474

IUPAC(3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H]([C@@H](CCSc2ccccc2)Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H22F3NO3S/c22-21(23,24)16-6-8-17(9-7-16)28-19(15-10-12-25(14-15)20(26)27)11-13-29-18-4-2-1-3-5-18/h1-9,15,19H,10-14H2,(H,26,27)/t15-,19+/m0/s1
InChIKeyVRIMDBHIADZSIH-HNAYVOBHSA-N
MW425.47 g/mol
LogP5.64
Rot. Bonds7

About (3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid

(3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid (PubChem CID 149432474) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is (3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid
PubChem CID149432474
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name(3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H]([C@@H](CCSc2ccccc2)Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H22F3NO3S/c22-21(23,24)16-6-8-17(9-7-16)28-19(15-10-12-25(14-15)20(26)27)11-13-29-18-4-2-1-3-5-18/h1-9,15,19H,10-14H2,(H,26,27)/t15-,19+/m0/s1
InChIKeyVRIMDBHIADZSIH-HNAYVOBHSA-N
XLogP5.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 67775565
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
CID 66975114
4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
(2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 158990644
1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene
CID 79403226
3-cyclopropyl-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 12774539
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
2-[2-(2-methylpropyl)phenyl]-1-[(3S)-3-[(S)-phenyl-[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 70844537
2,2,2-trifluoro-1-[4-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone
CID 18342565
(2R)-2-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propan-1-ol
CID 68971762
3-[[4-(trifluoromethyl)phenyl]methylamino]oxycarbonylpyrrolidine-1-carboxylic acid
CID 146425920

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid (CID 149432474) is (3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H]([C@@H](CCSc2ccccc2)Oc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid?
The InChIKey is VRIMDBHIADZSIH-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c22-21(23,24)16-6-8-17(9-7-16)28-19(15-10-12-25(14-15)20(26)27)11-13-29-18-4-2-1-3-5-18/h1-9,15,19H,10-14H2,(H,26,27)/t15-,19+/m0/s1.
What are the key properties of (3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid has a molecular weight of 425.47 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-3-phenylsulfanyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 149432474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).