tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate

C38H45F4N5O5 — CID 11527783

About tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate

tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate (PubChem CID 11527783) has the molecular formula C38H45F4N5O5 and a molecular weight of 727.80 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate
• PubChem CID: 11527783
• Molecular Formula: C38H45F4N5O5
• Molecular Weight: 727.80 g/mol
• Exact Mass: 727.34
• IUPAC Name: tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate
• SMILES: CCOc1ccc(-n2c(C(CCN(C)C(=O)OC(C)(C)C)N(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C38H45F4N5O5/c1-8-51-27-16-14-26(15-17-27)47-34(43-31-12-10-9-11-28(31)35(47)49)32(19-20-45(7)36(50)52-37(2,3)4)46(22-21-44(5)6)33(48)24-25-13-18-29(30(39)23-25)38(40,41)42/h9-18,23,32H,8,19-22,24H2,1-7H3
• InChIKey: ITQSWJHKTMTJHB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 97.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.80
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate (CID 11527783) is tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate is CCOc1ccc(-n2c(C(CCN(C)C(=O)OC(C)(C)C)N(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate?

The InChIKey is ITQSWJHKTMTJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F4N5O5/c1-8-51-27-16-14-26(15-17-27)47-34(43-31-12-10-9-11-28(31)35(47)49)32(19-20-45(7)36(50)52-37(2,3)4)46(22-21-44(5)6)33(48)24-25-13-18-29(30(39)23-25)38(40,41)42/h9-18,23,32H,8,19-22,24H2,1-7H3.

What are the key properties of tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate?

tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate has a molecular weight of 727.80 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 11527783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).