(7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid

C22H19F4NO3 — CID 122619625

IUPAC(7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C[C@]1(CC2)CCN(Cc2ccc(C(F)(F)F)c(F)c2)C1=O
InChIInChI=1S/C22H19F4NO3/c23-18-9-13(1-4-17(18)22(24,25)26)12-27-8-7-21(20(27)30)6-5-14-2-3-15(19(28)29)10-16(14)11-21/h1-4,9-10H,5-8,11-12H2,(H,28,29)/t21-/m0/s1
InChIKeyDTSCCYLZJWBUFG-NRFANRHFSA-N
MW421.39 g/mol
LogP4.45
Rot. Bonds3

About (7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid

(7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid (PubChem CID 122619625) has the molecular formula C22H19F4NO3 and a molecular weight of 421.39 g/mol. Its IUPAC name is (7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid.

Molecular Properties

Compound Name(7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid
PubChem CID122619625
Molecular FormulaC22H19F4NO3
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Name(7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C[C@]1(CC2)CCN(Cc2ccc(C(F)(F)F)c(F)c2)C1=O
InChIInChI=1S/C22H19F4NO3/c23-18-9-13(1-4-17(18)22(24,25)26)12-27-8-7-21(20(27)30)6-5-14-2-3-15(19(28)29)10-16(14)11-21/h1-4,9-10H,5-8,11-12H2,(H,28,29)/t21-/m0/s1
InChIKeyDTSCCYLZJWBUFG-NRFANRHFSA-N
XLogP4.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid?
The IUPAC name of (7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid (CID 122619625) is (7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid.
What is the SMILES notation for (7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid?
The canonical SMILES for (7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid is O=C(O)c1ccc2c(c1)C[C@]1(CC2)CCN(Cc2ccc(C(F)(F)F)c(F)c2)C1=O.
What is the InChIKey of (7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid?
The InChIKey is DTSCCYLZJWBUFG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19F4NO3/c23-18-9-13(1-4-17(18)22(24,25)26)12-27-8-7-21(20(27)30)6-5-14-2-3-15(19(28)29)10-16(14)11-21/h1-4,9-10H,5-8,11-12H2,(H,28,29)/t21-/m0/s1.
What are the key properties of (7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid?
(7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid has a molecular weight of 421.39 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid is sourced from PubChem (CID 122619625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).