(5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one

C33H30F7N5O2 — CID 135155692

IUPAC(5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one
SMILESNC1=N[C@](CCCC(F)(F)F)(c2ccc(F)cc2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2CCN3c4ccccc4CC3C2)c1
InChIInChI=1S/C33H30F7N5O2/c34-23-9-7-22(8-10-23)31(12-3-13-32(35,36)37)29(47)45(30(41)42-31)18-20-6-11-26(33(38,39)40)25(16-20)28(46)43-14-15-44-24(19-43)17-21-4-1-2-5-27(21)44/h1-2,4-11,16,24H,3,12-15,17-19H2,(H2,41,42)/t24?,31-/m1/s1
InChIKeyIBBZPBKGSYRQEQ-BMXGUMNWSA-N
MW661.62 g/mol
LogP6.02
Rot. Bonds7

About (5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one

(5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one (PubChem CID 135155692) has the molecular formula C33H30F7N5O2 and a molecular weight of 661.62 g/mol. Its IUPAC name is (5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one
PubChem CID135155692
Molecular FormulaC33H30F7N5O2
Molecular Weight661.62 g/mol
Exact Mass661.23
IUPAC Name(5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one
SMILESNC1=N[C@](CCCC(F)(F)F)(c2ccc(F)cc2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2CCN3c4ccccc4CC3C2)c1
InChIInChI=1S/C33H30F7N5O2/c34-23-9-7-22(8-10-23)31(12-3-13-32(35,36)37)29(47)45(30(41)42-31)18-20-6-11-26(33(38,39)40)25(16-20)28(46)43-14-15-44-24(19-43)17-21-4-1-2-5-27(21)44/h1-2,4-11,16,24H,3,12-15,17-19H2,(H2,41,42)/t24?,31-/m1/s1
InChIKeyIBBZPBKGSYRQEQ-BMXGUMNWSA-N
XLogP6.02
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.62
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one with MolForge

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Related Compounds

N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]-1-[2-[4-(trifluoromethyl)phenyl]benzoyl]-2,3-dihydroindole-5-carboxamide
CID 44411576
5,5-Bis(4-fluorophenyl)-2-imino-3-[[3-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 135155603
5,5-Bis(4-fluorophenyl)-2-imino-3-[[3-(1-methylisoindoline-2-carbonyl)phenyl]methyl]imidazolidin-4-one
CID 135155673
(5R)-5-(4-fluorophenyl)-2-imino-3-[[3-(4-phenylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazolidin-4-one
CID 135155698
3-[1-[3-[[4,4-bis(4-fluorophenyl)-2-imino-5-oxo-imidazolidin-1-yl]methyl]benzoyl]-4-piperidyl]-1H-benzimidazol-2-one
CID 135155731
5,5-Bis(4-fluorophenyl)-2-imino-3-[[3-(isoindoline-2-carbonyl)phenyl]methyl]imidazolidin-4-one
CID 135155804
3-[[3-[4-(4-Fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-imino-5,5-diphenyl-imidazolidin-4-one
CID 135155828
3-[[3-(5,6-Difluoroisoindoline-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)-2-imino-imidazolidin-4-one
CID 135155833
3-[[3-(4-Fluoroisoindoline-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)-2-imino-imidazolidin-4-one
CID 135155861
3-[[3-(5-Fluoroisoindoline-2-carbonyl)phenyl]methyl]-5,5-bis(4-fluorophenyl)-2-imino-imidazolidin-4-one
CID 135155875
3-[1-[5-[(2-imino-4-isopentyl-5-oxo-4-phenyl-imidazolidin-1-yl)methyl]-2-(trifluoromethyl)benzoyl]-4-piperidyl]-1H-benzimidazol-2-one
CID 135155891
5,5-bis(4-fluorophenyl)-2-imino-3-[(1S)-1-[3-(isoindoline-2-carbonyl)phenyl]ethyl]imidazolidin-4-one
CID 135181271

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one?
The IUPAC name of (5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one (CID 135155692) is (5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one.
What is the SMILES notation for (5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one?
The canonical SMILES for (5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one is NC1=N[C@](CCCC(F)(F)F)(c2ccc(F)cc2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2CCN3c4ccccc4CC3C2)c1.
What is the InChIKey of (5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one?
The InChIKey is IBBZPBKGSYRQEQ-BMXGUMNWSA-N. The full InChI is InChI=1S/C33H30F7N5O2/c34-23-9-7-22(8-10-23)31(12-3-13-32(35,36)37)29(47)45(30(41)42-31)18-20-6-11-26(33(38,39)40)25(16-20)28(46)43-14-15-44-24(19-43)17-21-4-1-2-5-27(21)44/h1-2,4-11,16,24H,3,12-15,17-19H2,(H2,41,42)/t24?,31-/m1/s1.
What are the key properties of (5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one?
(5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one has a molecular weight of 661.62 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-3-[[3-(3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-5-(4,4,4-trifluorobutyl)imidazol-4-one is sourced from PubChem (CID 135155692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).