2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide

C79H78F9N15O9 — CID 159598641

IUPAC2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide
SMILESNc1ccc(N2CCCCC2)cc1C(=O)Nc1cn(-c2cccc(C(F)(F)F)c2)cn1.O=C(CCCOCCO)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cn(-c3cccc(C(F)(F)F)c3)cn2)c1.O=C(Nc1cn(-c2cccc(C(F)(F)F)c2)cn1)c1cc(N2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C35H36F3N5O5.C22H20F3N5O3.C22H22F3N5O/c36-35(37,38)26-9-5-10-27(20-26)43-22-32(39-23-43)41-34(47)29-21-28(42-14-2-1-3-15-42)12-13-30(29)40-33(46)25-8-4-7-24(19-25)31(45)11-6-17-48-18-16-44;23-22(24,25)15-5-4-6-16(11-15)29-13-20(26-14-29)27-21(31)18-12-17(7-8-19(18)30(32)33)28-9-2-1-3-10-28;23-22(24,25)15-5-4-6-16(11-15)30-13-20(27-14-30)28-21(31)18-12-17(7-8-19(18)26)29-9-2-1-3-10-29/h4-5,7-10,12-13,19-23,44H,1-3,6,11,14-18H2,(H,40,46)(H,41,47);4-8,11-14H,1-3,9-10H2,(H,27,31);4-8,11-14H,1-3,9-10,26H2,(H,28,31)
InChIKeyMLEFFYSKLVIMQB-UHFFFAOYSA-N
MW1552.57 g/mol
LogP16.12
Rot. Bonds22

About 2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide

2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide (PubChem CID 159598641) has the molecular formula C79H78F9N15O9 and a molecular weight of 1552.57 g/mol. Its IUPAC name is 2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide.

Molecular Properties

Compound Name2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide
PubChem CID159598641
Molecular FormulaC79H78F9N15O9
Molecular Weight1552.57 g/mol
Exact Mass1551.60
IUPAC Name2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide
SMILESNc1ccc(N2CCCCC2)cc1C(=O)Nc1cn(-c2cccc(C(F)(F)F)c2)cn1.O=C(CCCOCCO)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cn(-c3cccc(C(F)(F)F)c3)cn2)c1.O=C(Nc1cn(-c2cccc(C(F)(F)F)c2)cn1)c1cc(N2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C35H36F3N5O5.C22H20F3N5O3.C22H22F3N5O/c36-35(37,38)26-9-5-10-27(20-26)43-22-32(39-23-43)41-34(47)29-21-28(42-14-2-1-3-15-42)12-13-30(29)40-33(46)25-8-4-7-24(19-25)31(45)11-6-17-48-18-16-44;23-22(24,25)15-5-4-6-16(11-15)29-13-20(26-14-29)27-21(31)18-12-17(7-8-19(18)30(32)33)28-9-2-1-3-10-28;23-22(24,25)15-5-4-6-16(11-15)30-13-20(27-14-30)28-21(31)18-12-17(7-8-19(18)26)29-9-2-1-3-10-29/h4-5,7-10,12-13,19-23,44H,1-3,6,11,14-18H2,(H,40,46)(H,41,47);4-8,11-14H,1-3,9-10H2,(H,27,31);4-8,11-14H,1-3,9-10,26H2,(H,28,31)
InChIKeyMLEFFYSKLVIMQB-UHFFFAOYSA-N
XLogP16.12
TPSA295.27 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001552.57
LogP ≤ 516.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide?
The IUPAC name of 2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide (CID 159598641) is 2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide.
What is the SMILES notation for 2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide?
The canonical SMILES for 2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide is Nc1ccc(N2CCCCC2)cc1C(=O)Nc1cn(-c2cccc(C(F)(F)F)c2)cn1.O=C(CCCOCCO)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cn(-c3cccc(C(F)(F)F)c3)cn2)c1.O=C(Nc1cn(-c2cccc(C(F)(F)F)c2)cn1)c1cc(N2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide?
The InChIKey is MLEFFYSKLVIMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O5.C22H20F3N5O3.C22H22F3N5O/c36-35(37,38)26-9-5-10-27(20-26)43-22-32(39-23-43)41-34(47)29-21-28(42-14-2-1-3-15-42)12-13-30(29)40-33(46)25-8-4-7-24(19-25)31(45)11-6-17-48-18-16-44;23-22(24,25)15-5-4-6-16(11-15)29-13-20(26-14-29)27-21(31)18-12-17(7-8-19(18)30(32)33)28-9-2-1-3-10-28;23-22(24,25)15-5-4-6-16(11-15)30-13-20(27-14-30)28-21(31)18-12-17(7-8-19(18)26)29-9-2-1-3-10-29/h4-5,7-10,12-13,19-23,44H,1-3,6,11,14-18H2,(H,40,46)(H,41,47);4-8,11-14H,1-3,9-10H2,(H,27,31);4-8,11-14H,1-3,9-10,26H2,(H,28,31).
What are the key properties of 2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide?
2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide has a molecular weight of 1552.57 g/mol, XLogP of 16.12, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-[[3-[4-(2-hydroxyethoxy)butanoyl]benzoyl]amino]-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]benzamide is sourced from PubChem (CID 159598641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).