1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C46H49F3N10O6 — CID 167018720

About 1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 167018720) has the molecular formula C46H49F3N10O6 and a molecular weight of 894.96 g/mol. Its IUPAC name is 1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 167018720
• Molecular Formula: C46H49F3N10O6
• Molecular Weight: 894.96 g/mol
• Exact Mass: 894.38
• IUPAC Name: 1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
• SMILES: CCOc1cc(N2CCC(C(=O)NCc3ccc(-n4c(-c5cc(CC)c(O)cc5O)n[nH]c4=O)cc3C(F)(F)F)CC2)ccc1Nc1ncc(N(C)C=O)c(N(C)c2ccccc2C)n1
• InChI: InChI=1S/C46H49F3N10O6/c1-6-28-20-33(39(62)23-38(28)61)41-54-55-45(64)59(41)32-13-12-30(34(21-32)46(47,48)49)24-50-43(63)29-16-18-58(19-17-29)31-14-15-35(40(22-31)65-7-2)52-44-51-25-37(56(4)26-60)42(53-44)57(5)36-11-9-8-10-27(36)3/h8-15,20-23,25-26,29,61-62H,6-7,16-19,24H2,1-5H3,(H,50,63)(H,55,64)(H,51,52,53)
• InChIKey: JLNFLOGRGIYPLW-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 194.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.96
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 167018720) is 1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CCOc1cc(N2CCC(C(=O)NCc3ccc(-n4c(-c5cc(CC)c(O)cc5O)n[nH]c4=O)cc3C(F)(F)F)CC2)ccc1Nc1ncc(N(C)C=O)c(N(C)c2ccccc2C)n1.

What is the InChIKey of 1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?

The InChIKey is JLNFLOGRGIYPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F3N10O6/c1-6-28-20-33(39(62)23-38(28)61)41-54-55-45(64)59(41)32-13-12-30(34(21-32)46(47,48)49)24-50-43(63)29-16-18-58(19-17-29)31-14-15-35(40(22-31)65-7-2)52-44-51-25-37(56(4)26-60)42(53-44)57(5)36-11-9-8-10-27(36)3/h8-15,20-23,25-26,29,61-62H,6-7,16-19,24H2,1-5H3,(H,50,63)(H,55,64)(H,51,52,53).

What are the key properties of 1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?

1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 894.96 g/mol, XLogP of 7.35, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 167018720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).