methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate

C30H28F6N2O6 — CID 89304523

IUPACmethyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C30H28F6N2O6/c1-41-24-16-25(26(39)42-2)38(18-24)27(40)37-28(17-19-8-4-3-5-9-19,20-10-6-12-22(14-20)43-29(31,32)33)21-11-7-13-23(15-21)44-30(34,35)36/h3-15,24-25H,16-18H2,1-2H3,(H,37,40)/t24-,25+/m1/s1
InChIKeyRLCZSAKARQBETC-RPBOFIJWSA-N
MW626.55 g/mol
LogP5.94
Rot. Bonds9

About methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 89304523) has the molecular formula C30H28F6N2O6 and a molecular weight of 626.55 g/mol. Its IUPAC name is methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
PubChem CID89304523
Molecular FormulaC30H28F6N2O6
Molecular Weight626.55 g/mol
Exact Mass626.19
IUPAC Namemethyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C30H28F6N2O6/c1-41-24-16-25(26(39)42-2)38(18-24)27(40)37-28(17-19-8-4-3-5-9-19,20-10-6-12-22(14-20)43-29(31,32)33)21-11-7-13-23(15-21)44-30(34,35)36/h3-15,24-25H,16-18H2,1-2H3,(H,37,40)/t24-,25+/m1/s1
InChIKeyRLCZSAKARQBETC-RPBOFIJWSA-N
XLogP5.94
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 59541248
4-methoxy-1-[3-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 120534458
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide
CID 72539559
methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate
CID 59458834
3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 59458504
N-[1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 140515186
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
3-methoxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192939
2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 123311618
1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 59459229
(2S)-2-(2-methoxyethyl)-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide
CID 143689230
methyl (2S,4S)-4-methoxy-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 99984117

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate (CID 89304523) is methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is RLCZSAKARQBETC-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H28F6N2O6/c1-41-24-16-25(26(39)42-2)38(18-24)27(40)37-28(17-19-8-4-3-5-9-19,20-10-6-12-22(14-20)43-29(31,32)33)21-11-7-13-23(15-21)44-30(34,35)36/h3-15,24-25H,16-18H2,1-2H3,(H,37,40)/t24-,25+/m1/s1.
What are the key properties of methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 626.55 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-methoxy-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 89304523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).