2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde

C42H42ClF3N10O5 — CID 178087634

About 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde

2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde (PubChem CID 178087634) has the molecular formula C42H42ClF3N10O5 and a molecular weight of 859.31 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
• PubChem CID: 178087634
• Molecular Formula: C42H42ClF3N10O5
• Molecular Weight: 859.31 g/mol
• Exact Mass: 858.30
• IUPAC Name: 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3OCc3ccccc3)CC2)c(=O)n2nc(-c3cncc4c3CCOC4)nc2n1CC=O.CNc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C34H35N9O5.C8H7ClF3N/c1-3-27-29(33(46)43-34(42(27)14-15-44)38-31(39-43)26-18-35-17-24-20-47-16-9-25(24)26)40-10-12-41(13-11-40)32(45)28-30(22(2)36-21-37-28)48-19-23-7-5-4-6-8-23;1-13-7-3-2-5(4-6(7)9)8(10,11)12/h4-8,15,17-18,21H,3,9-14,16,19-20H2,1-2H3;2-4,13H,1H3
• InChIKey: LGQCMXMKLMNWPC-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 161.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.31
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?

The IUPAC name of 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde (CID 178087634) is 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde.

What is the SMILES notation for 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?

The canonical SMILES for 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde is CCc1c(N2CCN(C(=O)c3ncnc(C)c3OCc3ccccc3)CC2)c(=O)n2nc(-c3cncc4c3CCOC4)nc2n1CC=O.CNc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?

The InChIKey is LGQCMXMKLMNWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N9O5.C8H7ClF3N/c1-3-27-29(33(46)43-34(42(27)14-15-44)38-31(39-43)26-18-35-17-24-20-47-16-9-25(24)26)40-10-12-41(13-11-40)32(45)28-30(22(2)36-21-37-28)48-19-23-7-5-4-6-8-23;1-13-7-3-2-5(4-6(7)9)8(10,11)12/h4-8,15,17-18,21H,3,9-14,16,19-20H2,1-2H3;2-4,13H,1H3.

What are the key properties of 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?

2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde has a molecular weight of 859.31 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[3,4-c]pyridin-5-yl)-5-ethyl-6-[4-(6-methyl-5-phenylmethoxypyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde is sourced from PubChem (CID 178087634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).