2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

C29H33ClF2N4O2 — CID 118915265

About 2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 118915265) has the molecular formula C29H33ClF2N4O2 and a molecular weight of 543.06 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
• PubChem CID: 118915265
• Molecular Formula: C29H33ClF2N4O2
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.23
• IUPAC Name: 2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3CC(CN4CCC(F)(F)CC4)C3)cc2c1=O
• InChI: InChI=1S/C29H33ClF2N4O2/c1-18(2)33-26(37)17-36-27(21-4-3-5-23(30)14-21)34-25-7-6-20(15-24(25)28(36)38)22-12-19(13-22)16-35-10-8-29(31,32)9-11-35/h3-7,14-15,18-19,22H,8-13,16-17H2,1-2H3,(H,33,37)
• InChIKey: CSTXTDREZVRCME-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (CID 118915265) is 2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3CC(CN4CCC(F)(F)CC4)C3)cc2c1=O.

What is the InChIKey of 2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?

The InChIKey is CSTXTDREZVRCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N4O2/c1-18(2)33-26(37)17-36-27(21-4-3-5-23(30)14-21)34-25-7-6-20(15-24(25)28(36)38)22-12-19(13-22)16-35-10-8-29(31,32)9-11-35/h3-7,14-15,18-19,22H,8-13,16-17H2,1-2H3,(H,33,37).

What are the key properties of 2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?

2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 543.06 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chlorophenyl)-6-[3-[(4,4-difluoropiperidin-1-yl)methyl]cyclobutyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 118915265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).