tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate

C33H40F6N2O5 — CID 139974044

IUPACtert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@]1(c2ccccc2)CCCC[C@@H]1CO[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H40F6N2O5/c1-30(2,3)46-29(44)41-15-9-13-26(41)28(43)40-31(22-10-5-4-6-11-22)14-8-7-12-23(31)20-45-27(19-42)21-16-24(32(34,35)36)18-25(17-21)33(37,38)39/h4-6,10-11,16-18,23,26-27,42H,7-9,12-15,19-20H2,1-3H3,(H,40,43)/t23-,26+,27-,31-/m1/s1
InChIKeyIZYBMEMBERBHDB-QWVIZSDBSA-N
MW658.68 g/mol
LogP7.38
Rot. Bonds8

About tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 139974044) has the molecular formula C33H40F6N2O5 and a molecular weight of 658.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID139974044
Molecular FormulaC33H40F6N2O5
Molecular Weight658.68 g/mol
Exact Mass658.28
IUPAC Nametert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@]1(c2ccccc2)CCCC[C@@H]1CO[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H40F6N2O5/c1-30(2,3)46-29(44)41-15-9-13-26(41)28(43)40-31(22-10-5-4-6-11-22)14-8-7-12-23(31)20-45-27(19-42)21-16-24(32(34,35)36)18-25(17-21)33(37,38)39/h4-6,10-11,16-18,23,26-27,42H,7-9,12-15,19-20H2,1-3H3,(H,40,43)/t23-,26+,27-,31-/m1/s1
InChIKeyIZYBMEMBERBHDB-QWVIZSDBSA-N
XLogP7.38
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate (CID 139974044) is tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@]1(c2ccccc2)CCCC[C@@H]1CO[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IZYBMEMBERBHDB-QWVIZSDBSA-N. The full InChI is InChI=1S/C33H40F6N2O5/c1-30(2,3)46-29(44)41-15-9-13-26(41)28(43)40-31(22-10-5-4-6-11-22)14-8-7-12-23(31)20-45-27(19-42)21-16-24(32(34,35)36)18-25(17-21)33(37,38)39/h4-6,10-11,16-18,23,26-27,42H,7-9,12-15,19-20H2,1-3H3,(H,40,43)/t23-,26+,27-,31-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 658.68 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139974044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).