1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid

C27H33F3N4O4 — CID 171928698

IUPAC1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)N(C)C)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N4O2.C2HF3O2/c1-4-21(30)12-6-5-7-13-22(28-25(31)29(2)3)24-26-17-23(27-24)20-15-14-18-10-8-9-11-19(18)16-20;3-2(4,5)1(6)7/h8-11,14-17,22H,4-7,12-13H2,1-3H3,(H,26,27)(H,28,31);(H,6,7)/t22-;/m0./s1
InChIKeyMSKBYNPVZJTPHJ-FTBISJDPSA-N
MW534.58 g/mol
LogP6.11
Rot. Bonds10

About 1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid

1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 171928698) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid
PubChem CID171928698
Molecular FormulaC27H33F3N4O4
Molecular Weight534.58 g/mol
Exact Mass534.25
IUPAC Name1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)N(C)C)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N4O2.C2HF3O2/c1-4-21(30)12-6-5-7-13-22(28-25(31)29(2)3)24-26-17-23(27-24)20-15-14-18-10-8-9-11-19(18)16-20;3-2(4,5)1(6)7/h8-11,14-17,22H,4-7,12-13H2,1-3H3,(H,26,27)(H,28,31);(H,6,7)/t22-;/m0./s1
InChIKeyMSKBYNPVZJTPHJ-FTBISJDPSA-N
XLogP6.11
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid (CID 171928698) is 1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid is CCC(=O)CCCCC[C@H](NC(=O)N(C)C)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is MSKBYNPVZJTPHJ-FTBISJDPSA-N. The full InChI is InChI=1S/C25H32N4O2.C2HF3O2/c1-4-21(30)12-6-5-7-13-22(28-25(31)29(2)3)24-26-17-23(27-24)20-15-14-18-10-8-9-11-19(18)16-20;3-2(4,5)1(6)7/h8-11,14-17,22H,4-7,12-13H2,1-3H3,(H,26,27)(H,28,31);(H,6,7)/t22-;/m0./s1.
What are the key properties of 1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid?
1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 534.58 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).