1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

C29H35F9N4O6 — CID 87331668

IUPAC1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2cccc(C(F)(F)F)c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H33F3N4O2.2C2HF3O2/c1-17(33)7-4-3-5-10-21(31-24(34)18-11-13-32(2)14-12-18)23-29-16-22(30-23)19-8-6-9-20(15-19)25(26,27)28;2*3-2(4,5)1(6)7/h6,8-9,15-16,18,21H,3-5,7,10-14H2,1-2H3,(H,29,30)(H,31,34);2*(H,6,7)/t21-;;/m0../s1
InChIKeyQOPBNSHYVRMVNK-FGJQBABTSA-N
MW706.60 g/mol
LogP0.53
Rot. Bonds10

About 1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331668) has the molecular formula C29H35F9N4O6 and a molecular weight of 706.60 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
PubChem CID87331668
Molecular FormulaC29H35F9N4O6
Molecular Weight706.60 g/mol
Exact Mass706.24
IUPAC Name1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2cccc(C(F)(F)F)c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H33F3N4O2.2C2HF3O2/c1-17(33)7-4-3-5-10-21(31-24(34)18-11-13-32(2)14-12-18)23-29-16-22(30-23)19-8-6-9-20(15-19)25(26,27)28;2*3-2(4,5)1(6)7/h6,8-9,15-16,18,21H,3-5,7,10-14H2,1-2H3,(H,29,30)(H,31,34);2*(H,6,7)/t21-;;/m0../s1
InChIKeyQOPBNSHYVRMVNK-FGJQBABTSA-N
XLogP0.53
TPSA159.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.60
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) with MolForge

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Related Compounds

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10506615
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10531565
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[3-(diethylamino)-3-oxopropyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10770047
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10793116
4-[2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-acetylamino]-2,2-difluoro-3-oxo-5-phenyl-pentanoic acid amide
CID 11799023
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide
CID 10505462
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N,N-dimethyl-3-oxo-5-phenylpentanamide
CID 10505893
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide
CID 10627517
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide
CID 10792830
2-[(1S)-1-Ammonio-7-oxooctyl]-5-phenyl-1H-imidazol-1-ium bis(trifluoroacetate)
CID 86627948
2-[(1S)-1-({[[2-(Dimethylammonio)ethyl](methyl)amino]-sulfonyl}amino)-7-oxooctyl]-5-phenyl-1H-imidazol-1-ium bis(trifluoroacetate)
CID 86627953
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2-(2,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-yl)acetamide;2,2,2-trifluoroacetate
CID 87331246

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331668) is 1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2cccc(C(F)(F)F)c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is QOPBNSHYVRMVNK-FGJQBABTSA-N. The full InChI is InChI=1S/C25H33F3N4O2.2C2HF3O2/c1-17(33)7-4-3-5-10-21(31-24(34)18-11-13-32(2)14-12-18)23-29-16-22(30-23)19-8-6-9-20(15-19)25(26,27)28;2*3-2(4,5)1(6)7/h6,8-9,15-16,18,21H,3-5,7,10-14H2,1-2H3,(H,29,30)(H,31,34);2*(H,6,7)/t21-;;/m0../s1.
What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?
1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 706.60 g/mol, XLogP of 0.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-7-oxo-1-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-ium-2-yl]octyl]piperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).