methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate

C26H27ClF3NO3 — CID 134459892

IUPACmethyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate
SMILESCCCc1cc(CN2CCC3(CCc4cccc(C(=O)OC)c4C3)C2=O)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C26H27ClF3NO3/c1-3-5-18-12-16(13-21(22(18)27)26(28,29)30)15-31-11-10-25(24(31)33)9-8-17-6-4-7-19(20(17)14-25)23(32)34-2/h4,6-7,12-13H,3,5,8-11,14-15H2,1-2H3
InChIKeyWVYGCNODHVHPAJ-UHFFFAOYSA-N
MW493.95 g/mol
LogP6.01
Rot. Bonds5

About methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate

methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate (PubChem CID 134459892) has the molecular formula C26H27ClF3NO3 and a molecular weight of 493.95 g/mol. Its IUPAC name is methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate
PubChem CID134459892
Molecular FormulaC26H27ClF3NO3
Molecular Weight493.95 g/mol
Exact Mass493.16
IUPAC Namemethyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate
SMILESCCCc1cc(CN2CCC3(CCc4cccc(C(=O)OC)c4C3)C2=O)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C26H27ClF3NO3/c1-3-5-18-12-16(13-21(22(18)27)26(28,29)30)15-31-11-10-25(24(31)33)9-8-17-6-4-7-19(20(17)14-25)23(32)34-2/h4,6-7,12-13H,3,5,8-11,14-15H2,1-2H3
InChIKeyWVYGCNODHVHPAJ-UHFFFAOYSA-N
XLogP6.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate
CID 134459869
2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
CID 134459884
1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
CID 159318496
(7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid
CID 122619625
(6R)-N-hydroxy-2'-oxo-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616545
(7R)-1'-benzyl-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619527
(7S)-1'-[(4-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619551
1'-[(4-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619692
N-hydroxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 140747792
(7R)-1'-[(4-fluorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619586
(7R)-N-hydroxy-2'-oxo-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619573
(3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane
CID 162011094

Frequently Asked Questions

What is the IUPAC name of methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate?
The IUPAC name of methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate (CID 134459892) is methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate.
What is the SMILES notation for methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate?
The canonical SMILES for methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate is CCCc1cc(CN2CCC3(CCc4cccc(C(=O)OC)c4C3)C2=O)cc(C(F)(F)F)c1Cl.
What is the InChIKey of methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate?
The InChIKey is WVYGCNODHVHPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3NO3/c1-3-5-18-12-16(13-21(22(18)27)26(28,29)30)15-31-11-10-25(24(31)33)9-8-17-6-4-7-19(20(17)14-25)23(32)34-2/h4,6-7,12-13H,3,5,8-11,14-15H2,1-2H3.
What are the key properties of methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate?
methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate has a molecular weight of 493.95 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate is sourced from PubChem (CID 134459892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).