(3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

C21H21F3N2O3 — CID 91923592

IUPAC(3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)16-8-4-7-15(9-16)10-25-19(27)17-12-26(13-18(17)20(28)29)11-14-5-2-1-3-6-14/h1-9,17-18H,10-13H2,(H,25,27)(H,28,29)/t17-,18+/m0/s1
InChIKeyWUZJVMNDCAQDJV-ZWKOTPCHSA-N
MW406.40 g/mol
LogP3.15
Rot. Bonds6

About (3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 91923592) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID91923592
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)16-8-4-7-15(9-16)10-25-19(27)17-12-26(13-18(17)20(28)29)11-14-5-2-1-3-6-14/h1-9,17-18H,10-13H2,(H,25,27)(H,28,29)/t17-,18+/m0/s1
InChIKeyWUZJVMNDCAQDJV-ZWKOTPCHSA-N
XLogP3.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 91923592) is (3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WUZJVMNDCAQDJV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c22-21(23,24)16-8-4-7-15(9-16)10-25-19(27)17-12-26(13-18(17)20(28)29)11-14-5-2-1-3-6-14/h1-9,17-18H,10-13H2,(H,25,27)(H,28,29)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 406.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91923592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).