1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid

C30H34F3N3O4 — CID 171928705

IUPAC1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1cc(-c2ccccc2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N3O2.C2HF3O2/c1-2-25(32)16-10-5-11-17-26(31-28(33)30-21-22-12-6-3-7-13-22)27-20-24(18-19-29-27)23-14-8-4-9-15-23;3-2(4,5)1(6)7/h3-4,6-9,12-15,18-20,26H,2,5,10-11,16-17,21H2,1H3,(H2,30,31,33);(H,6,7)/t26-;/m0./s1
InChIKeySQLLJJLIVGDEBR-SNYZSRNZSA-N
MW557.61 g/mol
LogP6.85
Rot. Bonds12

About 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid

1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 171928705) has the molecular formula C30H34F3N3O4 and a molecular weight of 557.61 g/mol. Its IUPAC name is 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid
PubChem CID171928705
Molecular FormulaC30H34F3N3O4
Molecular Weight557.61 g/mol
Exact Mass557.25
IUPAC Name1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1cc(-c2ccccc2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N3O2.C2HF3O2/c1-2-25(32)16-10-5-11-17-26(31-28(33)30-21-22-12-6-3-7-13-22)27-20-24(18-19-29-27)23-14-8-4-9-15-23;3-2(4,5)1(6)7/h3-4,6-9,12-15,18-20,26H,2,5,10-11,16-17,21H2,1H3,(H2,30,31,33);(H,6,7)/t26-;/m0./s1
InChIKeySQLLJJLIVGDEBR-SNYZSRNZSA-N
XLogP6.85
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea
CID 67269121
N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171932109
1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid
CID 171928698
5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid
CID 122016176
2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid
CID 23658272
dimethylamino-[2-methyl-1-oxo-1-[[(1S)-7-oxo-1-(4-phenylpyridin-1-ium-2-yl)nonyl]amino]propan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
CID 141255021
4-[(2-methyl-4-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122016072
(7S)-7-(benzylcarbamoylamino)-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)heptanamide;2,2,2-trifluoroacetate
CID 67267925
2-(2-ethyl-5-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]acetamide;2,2,2-trifluoroacetic acid
CID 171928550
(2S)-2-acetamido-8-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]decanamide
CID 69319634
1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928322
2-chloro-N-[7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]pyridine-4-carboxamide
CID 118275081

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid (CID 171928705) is 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid is CCC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1cc(-c2ccccc2)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is SQLLJJLIVGDEBR-SNYZSRNZSA-N. The full InChI is InChI=1S/C28H33N3O2.C2HF3O2/c1-2-25(32)16-10-5-11-17-26(31-28(33)30-21-22-12-6-3-7-13-22)27-20-24(18-19-29-27)23-14-8-4-9-15-23;3-2(4,5)1(6)7/h3-4,6-9,12-15,18-20,26H,2,5,10-11,16-17,21H2,1H3,(H2,30,31,33);(H,6,7)/t26-;/m0./s1.
What are the key properties of 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid?
1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 557.61 g/mol, XLogP of 6.85, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).