1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate

C30H36F3N5O6 — CID 22293271

IUPAC1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate
SMILESCOCCN1CC(c2ccccc2)CCC(CC(=O)N2CCC(n3c(=O)[nH]c4[nH+]cccc43)CC2)C1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H35N5O4.C2HF3O2/c1-37-17-16-32-19-22(20-6-3-2-4-7-20)10-9-21(27(32)35)18-25(34)31-14-11-23(12-15-31)33-24-8-5-13-29-26(24)30-28(33)36;3-2(4,5)1(6)7/h2-8,13,21-23H,9-12,14-19H2,1H3,(H,29,30,36);(H,6,7)
InChIKeyFMVRTZSJJZNXSC-UHFFFAOYSA-N
MW619.64 g/mol
LogP1.66
Rot. Bonds7

About 1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate

1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate (PubChem CID 22293271) has the molecular formula C30H36F3N5O6 and a molecular weight of 619.64 g/mol. Its IUPAC name is 1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate
PubChem CID22293271
Molecular FormulaC30H36F3N5O6
Molecular Weight619.64 g/mol
Exact Mass619.26
IUPAC Name1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate
SMILESCOCCN1CC(c2ccccc2)CCC(CC(=O)N2CCC(n3c(=O)[nH]c4[nH+]cccc43)CC2)C1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H35N5O4.C2HF3O2/c1-37-17-16-32-19-22(20-6-3-2-4-7-20)10-9-21(27(32)35)18-25(34)31-14-11-23(12-15-31)33-24-8-5-13-29-26(24)30-28(33)36;3-2(4,5)1(6)7/h2-8,13,21-23H,9-12,14-19H2,1H3,(H,29,30,36);(H,6,7)
InChIKeyFMVRTZSJJZNXSC-UHFFFAOYSA-N
XLogP1.66
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.64
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;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,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid
CID 172861642
N-[1-(2-methoxyethyl)-2-oxo-5-phenylpiperidin-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11317869
(3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one
CID 141154800
[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate
CID 69484451
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide
CID 72788329
1-(2-methoxyethyl)-6-phenylazepan-2-one
CID 22293183
3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968593
3-[1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46524673
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)piperidine-1-carboxamide;4-(2-oxo-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
CID 160516478
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate?
The IUPAC name of 1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate (CID 22293271) is 1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate is COCCN1CC(c2ccccc2)CCC(CC(=O)N2CCC(n3c(=O)[nH]c4[nH+]cccc43)CC2)C1=O.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate?
The InChIKey is FMVRTZSJJZNXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4.C2HF3O2/c1-37-17-16-32-19-22(20-6-3-2-4-7-20)10-9-21(27(32)35)18-25(34)31-14-11-23(12-15-31)33-24-8-5-13-29-26(24)30-28(33)36;3-2(4,5)1(6)7/h2-8,13,21-23H,9-12,14-19H2,1H3,(H,29,30,36);(H,6,7).
What are the key properties of 1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate?
1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate has a molecular weight of 619.64 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 22293271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).