N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide

C33H37F3N6O3 — CID 46883287

About N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide (PubChem CID 46883287) has the molecular formula C33H37F3N6O3 and a molecular weight of 622.69 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide
• PubChem CID: 46883287
• Molecular Formula: C33H37F3N6O3
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.29
• IUPAC Name: N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide
• SMILES: CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)CN3CCN(CCC(F)(F)F)CC3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C33H37F3N6O3/c1-3-45-27-12-10-26(11-13-27)42-31(38-29-9-5-4-8-28(29)32(42)44)24(2)41(22-25-7-6-15-37-21-25)30(43)23-40-19-17-39(18-20-40)16-14-33(34,35)36/h4-13,15,21,24H,3,14,16-20,22-23H2,1-2H3/t24-/m1/s1
• InChIKey: KLHKGNPUOPBYAP-XMMPIXPASA-N
• XLogP: 4.84
• TPSA: 83.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide?

The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide (CID 46883287) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide.

What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide?

The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)CN3CCN(CCC(F)(F)F)CC3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide?

The InChIKey is KLHKGNPUOPBYAP-XMMPIXPASA-N. The full InChI is InChI=1S/C33H37F3N6O3/c1-3-45-27-12-10-26(11-13-27)42-31(38-29-9-5-4-8-28(29)32(42)44)24(2)41(22-25-7-6-15-37-21-25)30(43)23-40-19-17-39(18-20-40)16-14-33(34,35)36/h4-13,15,21,24H,3,14,16-20,22-23H2,1-2H3/t24-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide?

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide has a molecular weight of 622.69 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 46883287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).