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

C28H31F3N4O3 — CID 86573166

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(CC(F)(F)F)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C28H31F3N4O3/c1-17(2)24(34-27(37)38-3)26(36)35-14-4-5-23(35)25-32-16-22(33-25)21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-28(29,30)31/h6-13,16-17,23-24H,4-5,14-15H2,1-3H3,(H,32,33)(H,34,37)/t23-,24+/m1/s1
InChIKeyCUWISZNCQYOBQC-RPWUZVMVSA-N
MW528.58 g/mol
LogP5.89
Rot. Bonds7

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 86573166) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID86573166
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(CC(F)(F)F)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C28H31F3N4O3/c1-17(2)24(34-27(37)38-3)26(36)35-14-4-5-23(35)25-32-16-22(33-25)21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-28(29,30)31/h6-13,16-17,23-24H,4-5,14-15H2,1-3H3,(H,32,33)(H,34,37)/t23-,24+/m1/s1
InChIKeyCUWISZNCQYOBQC-RPWUZVMVSA-N
XLogP5.89
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 46892884
CID 46892884
CID 46937954
CID 46937954
CID 46938006
CID 46938006
CID 49765036
CID 49765036
CID 49772296
CID 49772296
CID 49773238
CID 49773238
CID 49868881
CID 49868881
CID 49869425
CID 49869425
CID 49870286
CID 49870286

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 86573166) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]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-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]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(-c3ccc(CC(F)(F)F)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is CUWISZNCQYOBQC-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-17(2)24(34-27(37)38-3)26(36)35-14-4-5-23(35)25-32-16-22(33-25)21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-28(29,30)31/h6-13,16-17,23-24H,4-5,14-15H2,1-3H3,(H,32,33)(H,34,37)/t23-,24+/m1/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 528.58 g/mol, XLogP of 5.89, 7 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-[(2R)-2-[5-[4-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 86573166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).