3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide

C41H42F3N9O4 — CID 166353023

IUPAC3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide
SMILESCOc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(C(=O)c5cccc(C(=O)NC6CCCN(Cc7cccc(C(F)(F)F)c7)C6=O)c5)CC4)nn3)c2)n1
InChIInChI=1S/C41H42F3N9O4/c1-26-12-13-32(50(2)36-14-17-45-40(47-36)57-3)23-33(26)35-25-53(49-48-35)31-15-19-51(20-16-31)38(55)29-9-5-8-28(22-29)37(54)46-34-11-6-18-52(39(34)56)24-27-7-4-10-30(21-27)41(42,43)44/h4-5,7-10,12-14,17,21-23,25,31,34H,6,11,15-16,18-20,24H2,1-3H3,(H,46,54)
InChIKeyRHUTUUNSCQCKMD-UHFFFAOYSA-N
MW781.84 g/mol
LogP6.24
Rot. Bonds10

About 3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide

3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide (PubChem CID 166353023) has the molecular formula C41H42F3N9O4 and a molecular weight of 781.84 g/mol. Its IUPAC name is 3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide
PubChem CID166353023
Molecular FormulaC41H42F3N9O4
Molecular Weight781.84 g/mol
Exact Mass781.33
IUPAC Name3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide
SMILESCOc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(C(=O)c5cccc(C(=O)NC6CCCN(Cc7cccc(C(F)(F)F)c7)C6=O)c5)CC4)nn3)c2)n1
InChIInChI=1S/C41H42F3N9O4/c1-26-12-13-32(50(2)36-14-17-45-40(47-36)57-3)23-33(26)35-25-53(49-48-35)31-15-19-51(20-16-31)38(55)29-9-5-8-28(22-29)37(54)46-34-11-6-18-52(39(34)56)24-27-7-4-10-30(21-27)41(42,43)44/h4-5,7-10,12-14,17,21-23,25,31,34H,6,11,15-16,18-20,24H2,1-3H3,(H,46,54)
InChIKeyRHUTUUNSCQCKMD-UHFFFAOYSA-N
XLogP6.24
TPSA138.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.84
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide?
The IUPAC name of 3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide (CID 166353023) is 3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide.
What is the SMILES notation for 3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide?
The canonical SMILES for 3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide is COc1nccc(N(C)c2ccc(C)c(-c3cn(C4CCN(C(=O)c5cccc(C(=O)NC6CCCN(Cc7cccc(C(F)(F)F)c7)C6=O)c5)CC4)nn3)c2)n1.
What is the InChIKey of 3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide?
The InChIKey is RHUTUUNSCQCKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F3N9O4/c1-26-12-13-32(50(2)36-14-17-45-40(47-36)57-3)23-33(26)35-25-53(49-48-35)31-15-19-51(20-16-31)38(55)29-9-5-8-28(22-29)37(54)46-34-11-6-18-52(39(34)56)24-27-7-4-10-30(21-27)41(42,43)44/h4-5,7-10,12-14,17,21-23,25,31,34H,6,11,15-16,18-20,24H2,1-3H3,(H,46,54).
What are the key properties of 3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide?
3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide has a molecular weight of 781.84 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-[(2-methoxypyrimidin-4-yl)-methylamino]-2-methylphenyl]triazol-1-yl]piperidine-1-carbonyl]-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 166353023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).