methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C21H25F3N4O3 — CID 71580735

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C21H25F3N4O3/c1-12(2)17(27-20(30)31-3)19(29)28-10-4-5-16(28)18-25-11-15(26-18)13-6-8-14(9-7-13)21(22,23)24/h6-9,11-12,16-17H,4-5,10H2,1-3H3,(H,25,26)(H,27,30)/t16-,17-/m0/s1
InChIKeyLLBANLZREILPLI-IRXDYDNUSA-N
MW438.45 g/mol
LogP4.14
Rot. Bonds5

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 71580735) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID71580735
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C21H25F3N4O3/c1-12(2)17(27-20(30)31-3)19(29)28-10-4-5-16(28)18-25-11-15(26-18)13-6-8-14(9-7-13)21(22,23)24/h6-9,11-12,16-17H,4-5,10H2,1-3H3,(H,25,26)(H,27,30)/t16-,17-/m0/s1
InChIKeyLLBANLZREILPLI-IRXDYDNUSA-N
XLogP4.14
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 71580735) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C(F)(F)F)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is LLBANLZREILPLI-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-12(2)17(27-20(30)31-3)19(29)28-10-4-5-16(28)18-25-11-15(26-18)13-6-8-14(9-7-13)21(22,23)24/h6-9,11-12,16-17H,4-5,10H2,1-3H3,(H,25,26)(H,27,30)/t16-,17-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 438.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 71580735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).