azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline

C34H39F3N6O2 — CID 175079182

About azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline

azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline (PubChem CID 175079182) has the molecular formula C34H39F3N6O2 and a molecular weight of 620.72 g/mol. Its IUPAC name is azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

• Compound Name: azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline
• PubChem CID: 175079182
• Molecular Formula: C34H39F3N6O2
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.31
• IUPAC Name: azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline
• SMILES: COc1ccc(Cc2cc(C(F)(F)F)c(C3CCc4c(ncnc4N4CCNCC4)C3)nc2Cc2ccc(OC)cc2)cc1.N
• InChI: InChI=1S/C34H36F3N5O2.H3N/c1-43-26-8-3-22(4-9-26)17-25-19-29(34(35,36)37)32(41-30(25)18-23-5-10-27(44-2)11-6-23)24-7-12-28-31(20-24)39-21-40-33(28)42-15-13-38-14-16-42;/h3-6,8-11,19,21,24,38H,7,12-18,20H2,1-2H3;1H3
• InChIKey: NUIDKXXDWKMYCC-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 107.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline?

The IUPAC name of azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline (CID 175079182) is azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline.

What is the SMILES notation for azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline?

The canonical SMILES for azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline is COc1ccc(Cc2cc(C(F)(F)F)c(C3CCc4c(ncnc4N4CCNCC4)C3)nc2Cc2ccc(OC)cc2)cc1.N.

What is the InChIKey of azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline?

The InChIKey is NUIDKXXDWKMYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O2.H3N/c1-43-26-8-3-22(4-9-26)17-25-19-29(34(35,36)37)32(41-30(25)18-23-5-10-27(44-2)11-6-23)24-7-12-28-31(20-24)39-21-40-33(28)42-15-13-38-14-16-42;/h3-6,8-11,19,21,24,38H,7,12-18,20H2,1-2H3;1H3.

What are the key properties of azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline?

azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 620.72 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azane;7-[5,6-bis[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 175079182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).