(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one

C29H28F7N7O3 — CID 135155886

IUPAC(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
SMILESCc1nonc1N1CCN(C(=O)c2cc(CN3C(=O)[C@@](CCCC(F)(F)F)(c4ccc(F)cc4)N=C3N)ccc2C(F)(F)F)CC1
InChIInChI=1S/C29H28F7N7O3/c1-17-23(40-46-39-17)41-11-13-42(14-12-41)24(44)21-15-18(3-8-22(21)29(34,35)36)16-43-25(45)27(38-26(43)37,9-2-10-28(31,32)33)19-4-6-20(30)7-5-19/h3-8,15H,2,9-14,16H2,1H3,(H2,37,38)/t27-/m1/s1
InChIKeySZSMHCOSXCVSLR-HHHXNRCGSA-N
MW655.58 g/mol
LogP4.78
Rot. Bonds8

About (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one

(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (PubChem CID 135155886) has the molecular formula C29H28F7N7O3 and a molecular weight of 655.58 g/mol. Its IUPAC name is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
PubChem CID135155886
Molecular FormulaC29H28F7N7O3
Molecular Weight655.58 g/mol
Exact Mass655.21
IUPAC Name(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
SMILESCc1nonc1N1CCN(C(=O)c2cc(CN3C(=O)[C@@](CCCC(F)(F)F)(c4ccc(F)cc4)N=C3N)ccc2C(F)(F)F)CC1
InChIInChI=1S/C29H28F7N7O3/c1-17-23(40-46-39-17)41-11-13-42(14-12-41)24(44)21-15-18(3-8-22(21)29(34,35)36)16-43-25(45)27(38-26(43)37,9-2-10-28(31,32)33)19-4-6-20(30)7-5-19/h3-8,15H,2,9-14,16H2,1H3,(H2,37,38)/t27-/m1/s1
InChIKeySZSMHCOSXCVSLR-HHHXNRCGSA-N
XLogP4.78
TPSA121.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?
The IUPAC name of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (CID 135155886) is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one is Cc1nonc1N1CCN(C(=O)c2cc(CN3C(=O)[C@@](CCCC(F)(F)F)(c4ccc(F)cc4)N=C3N)ccc2C(F)(F)F)CC1.
What is the InChIKey of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?
The InChIKey is SZSMHCOSXCVSLR-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28F7N7O3/c1-17-23(40-46-39-17)41-11-13-42(14-12-41)24(44)21-15-18(3-8-22(21)29(34,35)36)16-43-25(45)27(38-26(43)37,9-2-10-28(31,32)33)19-4-6-20(30)7-5-19/h3-8,15H,2,9-14,16H2,1H3,(H2,37,38)/t27-/m1/s1.
What are the key properties of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?
(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one has a molecular weight of 655.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one is sourced from PubChem (CID 135155886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).