methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate

C23H20F9NO2 — CID 162552661

IUPACmethyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CC(c2ccc(C(F)(F)F)cc2)N(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C1
InChIInChI=1S/C23H20F9NO2/c1-35-20(34)9-13-8-19(14-2-4-16(5-3-14)21(24,25)26)33(11-13)12-15-10-17(22(27,28)29)6-7-18(15)23(30,31)32/h2-7,10,13,19H,8-9,11-12H2,1H3/t13-,19?/m0/s1
InChIKeyWKMXGPGGASWLTD-YTJLLHSVSA-N
MW513.40 g/mol
LogP6.87
Rot. Bonds5

About methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate

methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate (PubChem CID 162552661) has the molecular formula C23H20F9NO2 and a molecular weight of 513.40 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
PubChem CID162552661
Molecular FormulaC23H20F9NO2
Molecular Weight513.40 g/mol
Exact Mass513.14
IUPAC Namemethyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CC(c2ccc(C(F)(F)F)cc2)N(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C1
InChIInChI=1S/C23H20F9NO2/c1-35-20(34)9-13-8-19(14-2-4-16(5-3-14)21(24,25)26)33(11-13)12-15-10-17(22(27,28)29)6-7-18(15)23(30,31)32/h2-7,10,13,19H,8-9,11-12H2,1H3/t13-,19?/m0/s1
InChIKeyWKMXGPGGASWLTD-YTJLLHSVSA-N
XLogP6.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate (CID 162552661) is methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1CC(c2ccc(C(F)(F)F)cc2)N(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C1.
What is the InChIKey of methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate?
The InChIKey is WKMXGPGGASWLTD-YTJLLHSVSA-N. The full InChI is InChI=1S/C23H20F9NO2/c1-35-20(34)9-13-8-19(14-2-4-16(5-3-14)21(24,25)26)33(11-13)12-15-10-17(22(27,28)29)6-7-18(15)23(30,31)32/h2-7,10,13,19H,8-9,11-12H2,1H3/t13-,19?/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate?
methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate has a molecular weight of 513.40 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 162552661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).