N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

C31H37F6N5O7 — CID 87331464

IUPACN-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESC[NH+]1CCC(C(=O)N[C@@H](CCCCCC(=O)NO)C2=NC=C(c3ccc4ccccc4c3)[NH2+]2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H35N5O3.2C2HF3O2/c1-32-15-13-20(14-16-32)27(34)30-23(9-3-2-4-10-25(33)31-35)26-28-18-24(29-26)22-12-11-19-7-5-6-8-21(19)17-22;2*3-2(4,5)1(6)7/h5-8,11-12,17-18,20,23,35H,2-4,9-10,13-16H2,1H3,(H,28,29)(H,30,34)(H,31,33);2*(H,6,7)/t23-;;/m0../s1
InChIKeyIOBBQUSGNVKGPW-IFUPQEAVSA-N
MW705.65 g/mol
LogP-0.42
Rot. Bonds10

About N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331464) has the molecular formula C31H37F6N5O7 and a molecular weight of 705.65 g/mol. Its IUPAC name is N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound NameN-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
PubChem CID87331464
Molecular FormulaC31H37F6N5O7
Molecular Weight705.65 g/mol
Exact Mass705.26
IUPAC NameN-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESC[NH+]1CCC(C(=O)N[C@@H](CCCCCC(=O)NO)C2=NC=C(c3ccc4ccccc4c3)[NH2+]2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H35N5O3.2C2HF3O2/c1-32-15-13-20(14-16-32)27(34)30-23(9-3-2-4-10-25(33)31-35)26-28-18-24(29-26)22-12-11-19-7-5-6-8-21(19)17-22;2*3-2(4,5)1(6)7/h5-8,11-12,17-18,20,23,35H,2-4,9-10,13-16H2,1H3,(H,28,29)(H,30,34)(H,31,33);2*(H,6,7)/t23-;;/m0../s1
InChIKeyIOBBQUSGNVKGPW-IFUPQEAVSA-N
XLogP-0.42
TPSA192.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.65
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 20739852
tert-butyl N-[(1S)-1-(1-methyl-4-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]carbamate;2,2,2-trifluoroacetate
CID 67269011
2-{(1S)-1-[(Carboxycarbonyl)amino]-7-oxononyl}-5-(2-naphthyl)-1H-imidazol-1-ium trifluoroacetate
CID 86627966
2-{(1S)-1-[(Methoxycarbonyl)amino]-7-oxononyl}-5-(2-naphthyl)-1H-imidazol-1-ium trifluoroacetate
CID 86627967
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
CID 87331255
2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetate
CID 87331297
1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxodecyl]piperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 87331314
(7S)-7-(cyclopentylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate
CID 87331321
N',N'-dimethyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]oxamide;2,2,2-trifluoroacetate
CID 87331330
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide;2,2,2-trifluoroacetate
CID 87331367
2-[(1S)-1-(dimethylsulfamoylamino)-7-oxononyl]-5-naphthalen-2-yl-1H-imidazol-1-ium;2,2,2-trifluoroacetate
CID 87331383
4-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]morpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate
CID 87331390

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331464) is N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is C[NH+]1CCC(C(=O)N[C@@H](CCCCCC(=O)NO)C2=NC=C(c3ccc4ccccc4c3)[NH2+]2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is IOBBQUSGNVKGPW-IFUPQEAVSA-N. The full InChI is InChI=1S/C27H35N5O3.2C2HF3O2/c1-32-15-13-20(14-16-32)27(34)30-23(9-3-2-4-10-25(33)31-35)26-28-18-24(29-26)22-12-11-19-7-5-6-8-21(19)17-22;2*3-2(4,5)1(6)7/h5-8,11-12,17-18,20,23,35H,2-4,9-10,13-16H2,1H3,(H,28,29)(H,30,34)(H,31,33);2*(H,6,7)/t23-;;/m0../s1.
What are the key properties of N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 705.65 g/mol, XLogP of -0.42, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-(hydroxyamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).