1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide

C99H97F3N24O9 — CID 160717757

IUPAC1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nc(NC(=O)C2CNC2)nn1-c1ccccc1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccc(N3CCCCC3)cc2)n1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccc(OC(F)(F)F)cc2)n1.[C-]#[N+]CCN1CCC(C(=O)Nc2nc(NC(=O)c3ccccc3C)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H30N6O2.C25H20F3N5O3.C25H27N7O2.C20H20N6O2/c1-20-10-4-6-12-24(20)26(36)30-28-32-29(31-27(37)25-13-7-5-11-21(25)2)35(33-28)23-16-14-22(15-17-23)34-18-8-3-9-19-34;1-15-7-3-5-9-19(15)21(34)29-23-31-24(30-22(35)20-10-6-4-8-16(20)2)33(32-23)17-11-13-18(14-12-17)36-25(26,27)28;1-18-8-6-7-11-21(18)23(34)28-25-29-24(30-32(25)20-9-4-3-5-10-20)27-22(33)19-12-15-31(16-13-19)17-14-26-2;1-13-7-5-6-10-16(13)18(28)23-20-24-19(22-17(27)14-11-21-12-14)25-26(20)15-8-3-2-4-9-15/h4-7,10-17H,3,8-9,18-19H2,1-2H3,(H2,30,31,32,33,36,37);3-14H,1-2H3,(H2,29,30,31,32,34,35);3-11,19H,12-17H2,1H3,(H2,27,28,29,30,33,34);2-10,14,21H,11-12H2,1H3,(H2,22,23,24,25,27,28)
InChIKeyRSRWGDFFTRUMAR-UHFFFAOYSA-N
MW1824.02 g/mol
LogP16.05
Rot. Bonds24

About 1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide

1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 160717757) has the molecular formula C99H97F3N24O9 and a molecular weight of 1824.02 g/mol. Its IUPAC name is 1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
PubChem CID160717757
Molecular FormulaC99H97F3N24O9
Molecular Weight1824.02 g/mol
Exact Mass1822.78
IUPAC Name1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nc(NC(=O)C2CNC2)nn1-c1ccccc1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccc(N3CCCCC3)cc2)n1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccc(OC(F)(F)F)cc2)n1.[C-]#[N+]CCN1CCC(C(=O)Nc2nc(NC(=O)c3ccccc3C)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H30N6O2.C25H20F3N5O3.C25H27N7O2.C20H20N6O2/c1-20-10-4-6-12-24(20)26(36)30-28-32-29(31-27(37)25-13-7-5-11-21(25)2)35(33-28)23-16-14-22(15-17-23)34-18-8-3-9-19-34;1-15-7-3-5-9-19(15)21(34)29-23-31-24(30-22(35)20-10-6-4-8-16(20)2)33(32-23)17-11-13-18(14-12-17)36-25(26,27)28;1-18-8-6-7-11-21(18)23(34)28-25-29-24(30-32(25)20-9-4-3-5-10-20)27-22(33)19-12-15-31(16-13-19)17-14-26-2;1-13-7-5-6-10-16(13)18(28)23-20-24-19(22-17(27)14-11-21-12-14)25-26(20)15-8-3-2-4-9-15/h4-7,10-17H,3,8-9,18-19H2,1-2H3,(H2,30,31,32,33,36,37);3-14H,1-2H3,(H2,29,30,31,32,34,35);3-11,19H,12-17H2,1H3,(H2,27,28,29,30,33,34);2-10,14,21H,11-12H2,1H3,(H2,22,23,24,25,27,28)
InChIKeyRSRWGDFFTRUMAR-UHFFFAOYSA-N
XLogP16.05
TPSA387.74 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001824.02
LogP ≤ 516.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (CID 160717757) is 1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is Cc1ccccc1C(=O)Nc1nc(NC(=O)C2CNC2)nn1-c1ccccc1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccc(N3CCCCC3)cc2)n1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccc(OC(F)(F)F)cc2)n1.[C-]#[N+]CCN1CCC(C(=O)Nc2nc(NC(=O)c3ccccc3C)n(-c3ccccc3)n2)CC1.
What is the InChIKey of 1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is RSRWGDFFTRUMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2.C25H20F3N5O3.C25H27N7O2.C20H20N6O2/c1-20-10-4-6-12-24(20)26(36)30-28-32-29(31-27(37)25-13-7-5-11-21(25)2)35(33-28)23-16-14-22(15-17-23)34-18-8-3-9-19-34;1-15-7-3-5-9-19(15)21(34)29-23-31-24(30-22(35)20-10-6-4-8-16(20)2)33(32-23)17-11-13-18(14-12-17)36-25(26,27)28;1-18-8-6-7-11-21(18)23(34)28-25-29-24(30-32(25)20-9-4-3-5-10-20)27-22(33)19-12-15-31(16-13-19)17-14-26-2;1-13-7-5-6-10-16(13)18(28)23-20-24-19(22-17(27)14-11-21-12-14)25-26(20)15-8-3-2-4-9-15/h4-7,10-17H,3,8-9,18-19H2,1-2H3,(H2,30,31,32,33,36,37);3-14H,1-2H3,(H2,29,30,31,32,34,35);3-11,19H,12-17H2,1H3,(H2,27,28,29,30,33,34);2-10,14,21H,11-12H2,1H3,(H2,22,23,24,25,27,28).
What are the key properties of 1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 1824.02 g/mol, XLogP of 16.05, 24 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanoethyl)-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]piperidine-4-carboxamide;N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]azetidine-3-carboxamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-(4-piperidin-1-ylphenyl)-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 160717757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).