N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate

C46H53F2N7O7 — CID 162265897

IUPACN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccccc2)c(F)c1.NCC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccccc2)c(F)c1
InChIInChI=1S/C23H27FN4O3.C23H26FN3O4/c24-21-12-17(22(29)13-25)6-7-18(21)14-28(19-4-2-1-3-5-19)23(30)27-10-8-26(9-11-27)20-15-31-16-20;1-30-22(28)17-7-8-18(21(24)13-17)14-27(19-5-3-2-4-6-19)23(29)26-11-9-25(10-12-26)20-15-31-16-20/h1-7,12,20H,8-11,13-16,25H2;2-8,13,20H,9-12,14-16H2,1H3
InChIKeyZZWWOCWGBGSXEM-UHFFFAOYSA-N
MW853.97 g/mol
LogP4.87
Rot. Bonds11

About N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate (PubChem CID 162265897) has the molecular formula C46H53F2N7O7 and a molecular weight of 853.97 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate
PubChem CID162265897
Molecular FormulaC46H53F2N7O7
Molecular Weight853.97 g/mol
Exact Mass853.40
IUPAC NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccccc2)c(F)c1.NCC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccccc2)c(F)c1
InChIInChI=1S/C23H27FN4O3.C23H26FN3O4/c24-21-12-17(22(29)13-25)6-7-18(21)14-28(19-4-2-1-3-5-19)23(30)27-10-8-26(9-11-27)20-15-31-16-20;1-30-22(28)17-7-8-18(21(24)13-17)14-27(19-5-3-2-4-6-19)23(29)26-11-9-25(10-12-26)20-15-31-16-20/h1-7,12,20H,8-11,13-16,25H2;2-8,13,20H,9-12,14-16H2,1H3
InChIKeyZZWWOCWGBGSXEM-UHFFFAOYSA-N
XLogP4.87
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500853.97
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate with MolForge

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Related Compounds

methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
CID 161129832
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-1-carboxamide;methyl 3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 159840471
methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
CID 134584407
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide
CID 158063713
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894690
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-3-morpholin-4-yl-N-phenylpropane-1-sulfonamide;methyl 3-fluoro-4-[[N-(3-morpholin-4-ylpropylsulfonyl)anilino]methyl]benzoate
CID 158227088
methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
methyl 4-(anilinomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[[N-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]methyl]benzoate
CID 160527774
tert-butyl 2-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 158588457

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate?
The IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate (CID 162265897) is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate.
What is the SMILES notation for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate?
The canonical SMILES for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccccc2)c(F)c1.NCC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccccc2)c(F)c1.
What is the InChIKey of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate?
The InChIKey is ZZWWOCWGBGSXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3.C23H26FN3O4/c24-21-12-17(22(29)13-25)6-7-18(21)14-28(19-4-2-1-3-5-19)23(30)27-10-8-26(9-11-27)20-15-31-16-20;1-30-22(28)17-7-8-18(21(24)13-17)14-27(19-5-3-2-4-6-19)23(29)26-11-9-25(10-12-26)20-15-31-16-20/h1-7,12,20H,8-11,13-16,25H2;2-8,13,20H,9-12,14-16H2,1H3.
What are the key properties of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate?
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate has a molecular weight of 853.97 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate is sourced from PubChem (CID 162265897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).