N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide

C43H50F3N11O4 — CID 158694319

IUPACN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide
SMILESCc1ccccc1N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cn1)C(=O)N1CCN(C)CC1.Cc1ccccc1N(Cc1ccc(C(=O)CN)cn1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H23F3N6O2.C21H27N5O2/c1-15-5-3-4-6-18(15)31(21(32)30-11-9-29(2)10-12-30)14-17-8-7-16(13-26-17)19-27-28-20(33-19)22(23,24)25;1-16-5-3-4-6-19(16)26(21(28)25-11-9-24(2)10-12-25)15-18-8-7-17(14-23-18)20(27)13-22/h3-8,13H,9-12,14H2,1-2H3;3-8,14H,9-13,15,22H2,1-2H3
InChIKeyIGSZIUUVPLKOHG-UHFFFAOYSA-N
MW841.94 g/mol
LogP5.74
Rot. Bonds9

About N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide (PubChem CID 158694319) has the molecular formula C43H50F3N11O4 and a molecular weight of 841.94 g/mol. Its IUPAC name is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide
PubChem CID158694319
Molecular FormulaC43H50F3N11O4
Molecular Weight841.94 g/mol
Exact Mass841.40
IUPAC NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide
SMILESCc1ccccc1N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cn1)C(=O)N1CCN(C)CC1.Cc1ccccc1N(Cc1ccc(C(=O)CN)cn1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H23F3N6O2.C21H27N5O2/c1-15-5-3-4-6-18(15)31(21(32)30-11-9-29(2)10-12-30)14-17-8-7-16(13-26-17)19-27-28-20(33-19)22(23,24)25;1-16-5-3-4-6-19(16)26(21(28)25-11-9-24(2)10-12-25)15-18-8-7-17(14-23-18)20(27)13-22/h3-8,13H,9-12,14H2,1-2H3;3-8,14H,9-13,15,22H2,1-2H3
InChIKeyIGSZIUUVPLKOHG-UHFFFAOYSA-N
XLogP5.74
TPSA161.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.94
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide (CID 158694319) is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide is Cc1ccccc1N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cn1)C(=O)N1CCN(C)CC1.Cc1ccccc1N(Cc1ccc(C(=O)CN)cn1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide?
The InChIKey is IGSZIUUVPLKOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2.C21H27N5O2/c1-15-5-3-4-6-18(15)31(21(32)30-11-9-29(2)10-12-30)14-17-8-7-16(13-26-17)19-27-28-20(33-19)22(23,24)25;1-16-5-3-4-6-19(16)26(21(28)25-11-9-24(2)10-12-25)15-18-8-7-17(14-23-18)20(27)13-22/h3-8,13H,9-12,14H2,1-2H3;3-8,14H,9-13,15,22H2,1-2H3.
What are the key properties of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide?
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide has a molecular weight of 841.94 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;4-methyl-N-(2-methylphenyl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 158694319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).