(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide

C32H40F4N6O2 — CID 58730551

About (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide

(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide (PubChem CID 58730551) has the molecular formula C32H40F4N6O2 and a molecular weight of 616.70 g/mol. Its IUPAC name is (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide
• PubChem CID: 58730551
• Molecular Formula: C32H40F4N6O2
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.31
• IUPAC Name: (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide
• SMILES: COc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4CCC(C)(C)C[C@@H]4C)N4CCN[C@@H](C(F)(F)F)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C32H40F4N6O2/c1-20-17-31(2,3)11-9-26(20)40-30(41-14-12-37-28(18-41)32(34,35)36)39-22-6-8-24-27(15-22)38-19-42(29(24)43)13-10-21-5-7-23(44-4)16-25(21)33/h5-8,15-16,19-20,26,28,37H,9-14,17-18H2,1-4H3,(H,39,40)/t20-,26-,28+/m0/s1
• InChIKey: XBWXOPBZDMNKJL-IYKJZBSOSA-N
• XLogP: 5.61
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide?

The IUPAC name of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide (CID 58730551) is (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide.

What is the SMILES notation for (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide?

The canonical SMILES for (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide is COc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4CCC(C)(C)C[C@@H]4C)N4CCN[C@@H](C(F)(F)F)C4)ccc3c2=O)c(F)c1.

What is the InChIKey of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide?

The InChIKey is XBWXOPBZDMNKJL-IYKJZBSOSA-N. The full InChI is InChI=1S/C32H40F4N6O2/c1-20-17-31(2,3)11-9-26(20)40-30(41-14-12-37-28(18-41)32(34,35)36)39-22-6-8-24-27(15-22)38-19-42(29(24)43)13-10-21-5-7-23(44-4)16-25(21)33/h5-8,15-16,19-20,26,28,37H,9-14,17-18H2,1-4H3,(H,39,40)/t20-,26-,28+/m0/s1.

What are the key properties of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide?

(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide has a molecular weight of 616.70 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide is sourced from PubChem (CID 58730551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).