N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide

C36H38ClF3N10O5 — CID 176829929

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide (PubChem CID 176829929) has the molecular formula C36H38ClF3N10O5 and a molecular weight of 783.21 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide
• PubChem CID: 176829929
• Molecular Formula: C36H38ClF3N10O5
• Molecular Weight: 783.21 g/mol
• Exact Mass: 782.27
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide
• SMILES: CN(C)C(=O)NC1CC=C(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCC4)CCN(C(=O)c3ncncc3O)CC2)CC1
• InChI: InChI=1S/C36H38ClF3N10O5/c1-47(2)34(55)43-22-8-5-20(6-9-22)30-45-33-49(18-27(52)44-24-10-7-21(16-23(24)37)36(38,39)40)25-4-3-11-35(28(25)31(53)50(33)46-30)12-14-48(15-13-35)32(54)29-26(51)17-41-19-42-29/h5,7,10,16-17,19,22,51H,3-4,6,8-9,11-15,18H2,1-2H3,(H,43,55)(H,44,52)
• InChIKey: FQZYPKNCTUDNEG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 179.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.21
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide (CID 176829929) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide is CN(C)C(=O)NC1CC=C(c2nc3n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4c(c(=O)n3n2)C2(CCC4)CCN(C(=O)c3ncncc3O)CC2)CC1.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide?

The InChIKey is FQZYPKNCTUDNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClF3N10O5/c1-47(2)34(55)43-22-8-5-20(6-9-22)30-45-33-49(18-27(52)44-24-10-7-21(16-23(24)37)36(38,39)40)25-4-3-11-35(28(25)31(53)50(33)46-30)12-14-48(15-13-35)32(54)29-26(51)17-41-19-42-29/h5,7,10,16-17,19,22,51H,3-4,6,8-9,11-15,18H2,1-2H3,(H,43,55)(H,44,52).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide has a molecular weight of 783.21 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide is sourced from PubChem (CID 176829929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).