4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid

C32H30F3N5O2 — CID 67443880

About 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid

4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid (PubChem CID 67443880) has the molecular formula C32H30F3N5O2 and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid
• PubChem CID: 67443880
• Molecular Formula: C32H30F3N5O2
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.24
• IUPAC Name: 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3C(c3ccccc3C(F)(F)F)C4)cc2)CC1
• InChI: InChI=1S/C32H30F3N5O2/c33-32(34,35)28-8-4-3-6-25(28)27-19-22-20-36-30(38-29(22)26-7-2-1-5-24(26)27)37-23-11-9-21(10-12-23)13-14-39-15-17-40(18-16-39)31(41)42/h1-12,20,27H,13-19H2,(H,41,42)(H,36,37,38)
• InChIKey: WFGDWNWHPOFJMU-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid (CID 67443880) is 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3C(c3ccccc3C(F)(F)F)C4)cc2)CC1.

What is the InChIKey of 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid?

The InChIKey is WFGDWNWHPOFJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O2/c33-32(34,35)28-8-4-3-6-25(28)27-19-22-20-36-30(38-29(22)26-7-2-1-5-24(26)27)37-23-11-9-21(10-12-23)13-14-39-15-17-40(18-16-39)31(41)42/h1-12,20,27H,13-19H2,(H,41,42)(H,36,37,38).

What are the key properties of 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid?

4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid has a molecular weight of 573.62 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67443880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).