tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate

C41H47F4N5O4 — CID 146389642

About tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146389642) has the molecular formula C41H47F4N5O4 and a molecular weight of 749.85 g/mol. Its IUPAC name is tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 146389642
• Molecular Formula: C41H47F4N5O4
• Molecular Weight: 749.85 g/mol
• Exact Mass: 749.36
• IUPAC Name: tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3CCc4c(ncnc4N4CCN(C(=O)OC(C)(C)C)CC4)C3)c2F)cc1
• InChI: InChI=1S/C41H47F4N5O4/c1-26-21-34(50(23-27-7-12-30(52-5)13-8-27)24-28-9-14-31(53-6)15-10-28)37(42)35(36(26)41(43,44)45)29-11-16-32-33(22-29)46-25-47-38(32)48-17-19-49(20-18-48)39(51)54-40(2,3)4/h7-10,12-15,21,25,29H,11,16-20,22-24H2,1-6H3
• InChIKey: SSIRQSYOMMGSAB-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.85
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate (CID 146389642) is tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3CCc4c(ncnc4N4CCN(C(=O)OC(C)(C)C)CC4)C3)c2F)cc1.

What is the InChIKey of tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is SSIRQSYOMMGSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F4N5O4/c1-26-21-34(50(23-27-7-12-30(52-5)13-8-27)24-28-9-14-31(53-6)15-10-28)37(42)35(36(26)41(43,44)45)29-11-16-32-33(22-29)46-25-47-38(32)48-17-19-49(20-18-48)39(51)54-40(2,3)4/h7-10,12-15,21,25,29H,11,16-20,22-24H2,1-6H3.

What are the key properties of tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 749.85 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146389642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).