N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate

C52H55F2N9O5 — CID 157097161

IUPACN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)CN)cc2F)c2cccc(-c3cccnc3)c2)CC1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc(-c3cccnc3)c2)c(F)c1
InChIInChI=1S/C26H28FN5O2.C26H27FN4O3/c1-30-10-12-31(13-11-30)26(34)32(18-22-8-7-20(15-24(22)27)25(33)16-28)23-6-2-4-19(14-23)21-5-3-9-29-17-21;1-29-11-13-30(14-12-29)26(33)31(18-22-9-8-20(16-24(22)27)25(32)34-2)23-7-3-5-19(15-23)21-6-4-10-28-17-21/h2-9,14-15,17H,10-13,16,18,28H2,1H3;3-10,15-17H,11-14,18H2,1-2H3
InChIKeyAFIPIJRSIJXYHQ-UHFFFAOYSA-N
MW924.07 g/mol
LogP7.45
Rot. Bonds11

About N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate (PubChem CID 157097161) has the molecular formula C52H55F2N9O5 and a molecular weight of 924.07 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate
PubChem CID157097161
Molecular FormulaC52H55F2N9O5
Molecular Weight924.07 g/mol
Exact Mass923.43
IUPAC NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)CN)cc2F)c2cccc(-c3cccnc3)c2)CC1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc(-c3cccnc3)c2)c(F)c1
InChIInChI=1S/C26H28FN5O2.C26H27FN4O3/c1-30-10-12-31(13-11-30)26(34)32(18-22-8-7-20(15-24(22)27)25(33)16-28)23-6-2-4-19(14-23)21-5-3-9-29-17-21;1-29-11-13-30(14-12-29)26(33)31(18-22-9-8-20(16-24(22)27)25(32)34-2)23-7-3-5-19(15-23)21-6-4-10-28-17-21/h2-9,14-15,17H,10-13,16,18,28H2,1H3;3-10,15-17H,11-14,18H2,1-2H3
InChIKeyAFIPIJRSIJXYHQ-UHFFFAOYSA-N
XLogP7.45
TPSA148.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.07
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate?
The IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate (CID 157097161) is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate.
What is the SMILES notation for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate?
The canonical SMILES for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate is CN1CCN(C(=O)N(Cc2ccc(C(=O)CN)cc2F)c2cccc(-c3cccnc3)c2)CC1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc(-c3cccnc3)c2)c(F)c1.
What is the InChIKey of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate?
The InChIKey is AFIPIJRSIJXYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2.C26H27FN4O3/c1-30-10-12-31(13-11-30)26(34)32(18-22-8-7-20(15-24(22)27)25(33)16-28)23-6-2-4-19(14-23)21-5-3-9-29-17-21;1-29-11-13-30(14-12-29)26(33)31(18-22-9-8-20(16-24(22)27)25(32)34-2)23-7-3-5-19(15-23)21-6-4-10-28-17-21/h2-9,14-15,17H,10-13,16,18,28H2,1H3;3-10,15-17H,11-14,18H2,1-2H3.
What are the key properties of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate?
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate has a molecular weight of 924.07 g/mol, XLogP of 7.45, 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-methyl-N-(3-pyridin-3-ylphenyl)piperazine-1-carboxamide;methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-3-pyridin-3-ylanilino)methyl]benzoate is sourced from PubChem (CID 157097161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).