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

C30H28F6N2O5 — CID 59541248

IUPACmethyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)CN1C(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C30H28F6N2O5/c1-19-14-25(26(39)41-2)38(18-19)27(40)37-28(17-20-8-4-3-5-9-20,21-10-6-12-23(15-21)42-29(31,32)33)22-11-7-13-24(16-22)43-30(34,35)36/h3-13,15-16,19,25H,14,17-18H2,1-2H3,(H,37,40)/t19-,25+/m1/s1
InChIKeyMIUSLBBSISKOJK-CLOONOSVSA-N
MW610.55 g/mol
LogP6.56
Rot. Bonds8

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

methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 59541248) has the molecular formula C30H28F6N2O5 and a molecular weight of 610.55 g/mol. Its IUPAC name is methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
PubChem CID59541248
Molecular FormulaC30H28F6N2O5
Molecular Weight610.55 g/mol
Exact Mass610.19
IUPAC Namemethyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)CN1C(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C30H28F6N2O5/c1-19-14-25(26(39)41-2)38(18-19)27(40)37-28(17-20-8-4-3-5-9-20,21-10-6-12-23(15-21)42-29(31,32)33)22-11-7-13-24(16-22)43-30(34,35)36/h3-13,15-16,19,25H,14,17-18H2,1-2H3,(H,37,40)/t19-,25+/m1/s1
InChIKeyMIUSLBBSISKOJK-CLOONOSVSA-N
XLogP6.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.55
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate (CID 59541248) is methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](C)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-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is MIUSLBBSISKOJK-CLOONOSVSA-N. The full InChI is InChI=1S/C30H28F6N2O5/c1-19-14-25(26(39)41-2)38(18-19)27(40)37-28(17-20-8-4-3-5-9-20,21-10-6-12-23(15-21)42-29(31,32)33)22-11-7-13-24(16-22)43-30(34,35)36/h3-13,15-16,19,25H,14,17-18H2,1-2H3,(H,37,40)/t19-,25+/m1/s1.
What are the key properties of methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 610.55 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-methyl-1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59541248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).