methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate

C37H31F3N2O4 — CID 66914572

IUPACmethyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C37H31F3N2O4/c1-45-36(44)32-14-7-19-42(32)22-24-15-17-25(18-16-24)23-46-28-11-5-10-27(20-28)33-29-12-6-13-31(37(38,39)40)34(29)41-21-30(33)35(43)26-8-3-2-4-9-26/h2-6,8-13,15-18,20-21,32H,7,14,19,22-23H2,1H3/t32-/m0/s1
InChIKeyFSSXNRZROJTLSL-YTTGMZPUSA-N
MW624.66 g/mol
LogP7.87
Rot. Bonds9

About methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 66914572) has the molecular formula C37H31F3N2O4 and a molecular weight of 624.66 g/mol. Its IUPAC name is methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID66914572
Molecular FormulaC37H31F3N2O4
Molecular Weight624.66 g/mol
Exact Mass624.22
IUPAC Namemethyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C37H31F3N2O4/c1-45-36(44)32-14-7-19-42(32)22-24-15-17-25(18-16-24)23-46-28-11-5-10-27(20-28)33-29-12-6-13-31(37(38,39)40)34(29)41-21-30(33)35(43)26-8-3-2-4-9-26/h2-6,8-13,15-18,20-21,32H,7,14,19,22-23H2,1H3/t32-/m0/s1
InChIKeyFSSXNRZROJTLSL-YTTGMZPUSA-N
XLogP7.87
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate (CID 66914572) is methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is FSSXNRZROJTLSL-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H31F3N2O4/c1-45-36(44)32-14-7-19-42(32)22-24-15-17-25(18-16-24)23-46-28-11-5-10-27(20-28)33-29-12-6-13-31(37(38,39)40)34(29)41-21-30(33)35(43)26-8-3-2-4-9-26/h2-6,8-13,15-18,20-21,32H,7,14,19,22-23H2,1H3/t32-/m0/s1.
What are the key properties of methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 624.66 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 66914572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).