N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate

C30H29F7N4O4 — CID 87331450

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1c[nH]c2c(F)c(F)c(F)c(F)c12)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H28F4N4O2.C2HF3O2/c1-2-18(37)11-7-4-8-12-19(28-34-15-20(36-28)16-9-5-3-6-10-16)35-21(38)13-17-14-33-27-22(17)23(29)24(30)25(31)26(27)32;3-2(4,5)1(6)7/h3,5-6,9-10,14-15,19,33H,2,4,7-8,11-13H2,1H3,(H,34,36)(H,35,38);(H,6,7)/t19-;/m0./s1
InChIKeySLMMLMFUGHRCSF-FYZYNONXSA-N
MW642.57 g/mol
LogP3.95
Rot. Bonds12

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate (PubChem CID 87331450) has the molecular formula C30H29F7N4O4 and a molecular weight of 642.57 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate
PubChem CID87331450
Molecular FormulaC30H29F7N4O4
Molecular Weight642.57 g/mol
Exact Mass642.21
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1c[nH]c2c(F)c(F)c(F)c(F)c12)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H28F4N4O2.C2HF3O2/c1-2-18(37)11-7-4-8-12-19(28-34-15-20(36-28)16-9-5-3-6-10-16)35-21(38)13-17-14-33-27-22(17)23(29)24(30)25(31)26(27)32;3-2(4,5)1(6)7/h3,5-6,9-10,14-15,19,33H,2,4,7-8,11-13H2,1H3,(H,34,36)(H,35,38);(H,6,7)/t19-;/m0./s1
InChIKeySLMMLMFUGHRCSF-FYZYNONXSA-N
XLogP3.95
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.57
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate (CID 87331450) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)Cc1c[nH]c2c(F)c(F)c(F)c(F)c12)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate?
The InChIKey is SLMMLMFUGHRCSF-FYZYNONXSA-N. The full InChI is InChI=1S/C28H28F4N4O2.C2HF3O2/c1-2-18(37)11-7-4-8-12-19(28-34-15-20(36-28)16-9-5-3-6-10-16)35-21(38)13-17-14-33-27-22(17)23(29)24(30)25(31)26(27)32;3-2(4,5)1(6)7/h3,5-6,9-10,14-15,19,33H,2,4,7-8,11-13H2,1H3,(H,34,36)(H,35,38);(H,6,7)/t19-;/m0./s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate has a molecular weight of 642.57 g/mol, XLogP of 3.95, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).