(Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid

C25H27F3N2O5 — CID 70413949

IUPAC(Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid
SMILESCCCCNC(C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C25H27F3N2O5/c1-2-3-14-29-21(19(23(34)35)15-20(31)32)22(33)30-24(25(26,27)28,18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,15,21,29H,2-3,14,16H2,1H3,(H,30,33)(H,31,32)(H,34,35)/b19-15-
InChIKeyVZRYOUMUWZLGEX-CYVLTUHYSA-N
MW492.49 g/mol
LogP3.66
Rot. Bonds12

About (Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid

(Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid (PubChem CID 70413949) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is (Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid
PubChem CID70413949
Molecular FormulaC25H27F3N2O5
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name(Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid
SMILESCCCCNC(C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C25H27F3N2O5/c1-2-3-14-29-21(19(23(34)35)15-20(31)32)22(33)30-24(25(26,27)28,18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,15,21,29H,2-3,14,16H2,1H3,(H,30,33)(H,31,32)(H,34,35)/b19-15-
InChIKeyVZRYOUMUWZLGEX-CYVLTUHYSA-N
XLogP3.66
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid with MolForge

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Related Compounds

bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
CID 88630700
bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
CID 88631089
(Z)-but-2-enedioic acid;2-(dimethylamino)-N-(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)acetamide
CID 70393278
N-(1,2-diphenylpropan-2-yl)hexanamide
CID 139775131
2-pyrrolidin-1-yl-N-(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)acetamide
CID 21277904
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
prop-2-enyl 3-(butylamino)-4-phenylbutanoate
CID 23244441
N-(2-methylbutan-2-yl)-2-(3-phenylpropylamino)propanamide
CID 60720415
(E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid
CID 68536678
N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide
CID 10490565
2-(butylamino)-2-phenylacetamide
CID 14569005
2-amino-N-(1,2-diphenylpropan-2-yl)acetamide;but-2-enedioic acid
CID 3088651

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid (CID 70413949) is (Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid is CCCCNC(C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F)/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid?
The InChIKey is VZRYOUMUWZLGEX-CYVLTUHYSA-N. The full InChI is InChI=1S/C25H27F3N2O5/c1-2-3-14-29-21(19(23(34)35)15-20(31)32)22(33)30-24(25(26,27)28,18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,15,21,29H,2-3,14,16H2,1H3,(H,30,33)(H,31,32)(H,34,35)/b19-15-.
What are the key properties of (Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid?
(Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid has a molecular weight of 492.49 g/mol, XLogP of 3.66, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid is sourced from PubChem (CID 70413949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).