N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C112H127Cl3F9N31O5 — CID 158613638

About N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 158613638) has the molecular formula C112H127Cl3F9N31O5 and a molecular weight of 2264.80 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 158613638
• Molecular Formula: C112H127Cl3F9N31O5
• Molecular Weight: 2264.80 g/mol
• Exact Mass: 2261.96
• IUPAC Name: N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: C=CCN(C)c1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC.Cc1ccc(C(=O)Nc2cc(N(C)CCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2cc(N3CCCN(C)CC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2cc(NCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C30H37N7O2.C28H30ClF3N8O.C28H32ClF3N8O.C26H28ClF3N8O/c1-10-13-35(7)27-16-22(30(4,5)6)15-24(28(27)39-9)32-29(38)21-12-11-19(2)26(14-21)37-18-25(33-34-37)23-17-31-36(8)20(23)3;1-17-6-7-19(12-24(17)40-16-23(35-36-40)21-15-33-38(4)18(21)2)27(41)34-20-13-22(28(30,31)32)26(29)25(14-20)39-9-5-8-37(3)10-11-39;1-17-8-9-19(12-24(17)40-16-23(35-36-40)21-15-33-39(6)18(21)2)27(41)34-20-13-22(28(30,31)32)26(29)25(14-20)38(5)11-7-10-37(3)4;1-15-6-7-17(10-23(15)38-14-22(34-35-38)19-13-32-37(5)16(19)2)25(39)33-18-11-20(26(28,29)30)24(27)21(12-18)31-8-9-36(3)4/h10-12,14-18H,1,13H2,2-9H3,(H,32,38);6-7,12-16H,5,8-11H2,1-4H3,(H,34,41);8-9,12-16H,7,10-11H2,1-6H3,(H,34,41);6-7,10-14,31H,8-9H2,1-5H3,(H,33,39)
• InChIKey: HXDGFWBFQWCKGM-UHFFFAOYSA-N
• XLogP: 21.60
• TPSA: 351.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2264.80
LogP ≤ 5	21.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 158613638) is N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is C=CCN(C)c1cc(C(C)(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)c1OC.Cc1ccc(C(=O)Nc2cc(N(C)CCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2cc(N3CCCN(C)CC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2cc(NCCN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is HXDGFWBFQWCKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2.C28H30ClF3N8O.C28H32ClF3N8O.C26H28ClF3N8O/c1-10-13-35(7)27-16-22(30(4,5)6)15-24(28(27)39-9)32-29(38)21-12-11-19(2)26(14-21)37-18-25(33-34-37)23-17-31-36(8)20(23)3;1-17-6-7-19(12-24(17)40-16-23(35-36-40)21-15-33-38(4)18(21)2)27(41)34-20-13-22(28(30,31)32)26(29)25(14-20)39-9-5-8-37(3)10-11-39;1-17-8-9-19(12-24(17)40-16-23(35-36-40)21-15-33-39(6)18(21)2)27(41)34-20-13-22(28(30,31)32)26(29)25(14-20)38(5)11-7-10-37(3)4;1-15-6-7-17(10-23(15)38-14-22(34-35-38)19-13-32-37(5)16(19)2)25(39)33-18-11-20(26(28,29)30)24(27)21(12-18)31-8-9-36(3)4/h10-12,14-18H,1,13H2,2-9H3,(H,32,38);6-7,12-16H,5,8-11H2,1-4H3,(H,34,41);8-9,12-16H,7,10-11H2,1-6H3,(H,34,41);6-7,10-14,31H,8-9H2,1-5H3,(H,33,39).

What are the key properties of N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 2264.80 g/mol, XLogP of 21.60, 30 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-2-methoxy-3-[methyl(prop-2-enyl)amino]phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[4-chloro-3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 158613638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).