5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid

C28H33F9N6O2 — CID 173495967

IUPAC5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=NN)/N=N/C)N(C)CCCCC(=O)O
InChIInChI=1S/C28H33F9N6O2/c1-4-23(42(3)10-6-5-7-24(44)45)22-9-8-19(26(29,30)31)13-18(22)16-43(25(40-38)41-39-2)15-17-11-20(27(32,33)34)14-21(12-17)28(35,36)37/h8-9,11-14,23H,4-7,10,15-16,38H2,1-3H3,(H,44,45)/b40-25?,41-39+
InChIKeyZKBUPGLMDSUNOZ-ZZXIROKBSA-N
MW656.59 g/mol
LogP7.69
Rot. Bonds12

About 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid

5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid (PubChem CID 173495967) has the molecular formula C28H33F9N6O2 and a molecular weight of 656.59 g/mol. Its IUPAC name is 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid
PubChem CID173495967
Molecular FormulaC28H33F9N6O2
Molecular Weight656.59 g/mol
Exact Mass656.25
IUPAC Name5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=NN)/N=N/C)N(C)CCCCC(=O)O
InChIInChI=1S/C28H33F9N6O2/c1-4-23(42(3)10-6-5-7-24(44)45)22-9-8-19(26(29,30)31)13-18(22)16-43(25(40-38)41-39-2)15-17-11-20(27(32,33)34)14-21(12-17)28(35,36)37/h8-9,11-14,23H,4-7,10,15-16,38H2,1-3H3,(H,44,45)/b40-25?,41-39+
InChIKeyZKBUPGLMDSUNOZ-ZZXIROKBSA-N
XLogP7.69
TPSA106.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.59
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid
CID 143539031
2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide
CID 143538995
5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride
CID 10055139
5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid
CID 118457380
ethane;ethyl 7-[1-[2-[2-[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,6-bis(trifluoromethyl)cyclohepta-1,6-dien-1-yl]methyl]amino]ethyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]heptanoate
CID 143538956
methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 59343867
7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid
CID 22246978
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 143539096
3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966394
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[1-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 58966597
4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid
CID 117108467

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid?
The IUPAC name of 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid (CID 173495967) is 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid.
What is the SMILES notation for 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid?
The canonical SMILES for 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=NN)/N=N/C)N(C)CCCCC(=O)O.
What is the InChIKey of 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid?
The InChIKey is ZKBUPGLMDSUNOZ-ZZXIROKBSA-N. The full InChI is InChI=1S/C28H33F9N6O2/c1-4-23(42(3)10-6-5-7-24(44)45)22-9-8-19(26(29,30)31)13-18(22)16-43(25(40-38)41-39-2)15-17-11-20(27(32,33)34)14-21(12-17)28(35,36)37/h8-9,11-14,23H,4-7,10,15-16,38H2,1-3H3,(H,44,45)/b40-25?,41-39+.
What are the key properties of 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid?
5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid has a molecular weight of 656.59 g/mol, XLogP of 7.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid is sourced from PubChem (CID 173495967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).