tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C99H100F9N13O3 — CID 159236315

About tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 159236315) has the molecular formula C99H100F9N13O3 and a molecular weight of 1690.96 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• PubChem CID: 159236315
• Molecular Formula: C99H100F9N13O3
• Molecular Weight: 1690.96 g/mol
• Exact Mass: 1689.79
• IUPAC Name: tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: CC(C)(C)OC(=O)N1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3C(c3ccccc3C(F)(F)F)C4)cc2)CC1.CN1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3C(c3ccccc3C(F)(F)F)C4)cc2)CC1.COCCCCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2C(F)(F)F)C3)cc1
• InChI: InChI=1S/C36H38F3N5O2.C32H32F3N5.C31H30F3N3O/c1-35(2,3)46-34(45)44-20-18-43(19-21-44)17-16-24-12-14-26(15-13-24)41-33-40-23-25-22-30(27-8-4-5-10-29(27)32(25)42-33)28-9-6-7-11-31(28)36(37,38)39;1-39-16-18-40(19-17-39)15-14-22-10-12-24(13-11-22)37-31-36-21-23-20-28(25-6-2-3-8-27(25)30(23)38-31)26-7-4-5-9-29(26)32(33,34)35;1-38-18-8-2-3-9-21-14-16-23(17-15-21)36-30-35-20-22-19-27(24-10-4-5-12-26(24)29(22)37-30)25-11-6-7-13-28(25)31(32,33)34/h4-15,23,30H,16-22H2,1-3H3,(H,40,41,42);2-13,21,28H,14-20H2,1H3,(H,36,37,38);4-7,10-17,20,27H,2-3,8-9,18-19H2,1H3,(H,35,36,37)
• InChIKey: KTNBHZTVJTYIKL-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 161.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1690.96
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The IUPAC name of tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 159236315) is tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is CC(C)(C)OC(=O)N1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3C(c3ccccc3C(F)(F)F)C4)cc2)CC1.CN1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3C(c3ccccc3C(F)(F)F)C4)cc2)CC1.COCCCCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2C(F)(F)F)C3)cc1.

What is the InChIKey of tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The InChIKey is KTNBHZTVJTYIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N5O2.C32H32F3N5.C31H30F3N3O/c1-35(2,3)46-34(45)44-20-18-43(19-21-44)17-16-24-12-14-26(15-13-24)41-33-40-23-25-22-30(27-8-4-5-10-29(27)32(25)42-33)28-9-6-7-11-31(28)36(37,38)39;1-39-16-18-40(19-17-39)15-14-22-10-12-24(13-11-22)37-31-36-21-23-20-28(25-6-2-3-8-27(25)30(23)38-31)26-7-4-5-9-29(26)32(33,34)35;1-38-18-8-2-3-9-21-14-16-23(17-15-21)36-30-35-20-22-19-27(24-10-4-5-12-26(24)29(22)37-30)25-11-6-7-13-28(25)31(32,33)34/h4-15,23,30H,16-22H2,1-3H3,(H,40,41,42);2-13,21,28H,14-20H2,1H3,(H,36,37,38);4-7,10-17,20,27H,2-3,8-9,18-19H2,1H3,(H,35,36,37).

What are the key properties of tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 1690.96 g/mol, XLogP of 22.03, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[[6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl]piperazine-1-carboxylate;N-[4-(5-methoxypentyl)phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 159236315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).