tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide

C33H34F9N7O7 — CID 22031934

About tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide

tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide (PubChem CID 22031934) has the molecular formula C33H34F9N7O7 and a molecular weight of 811.66 g/mol. Its IUPAC name is tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide
• PubChem CID: 22031934
• Molecular Formula: C33H34F9N7O7
• Molecular Weight: 811.66 g/mol
• Exact Mass: 811.24
• IUPAC Name: tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide
• SMILES: CN(C(=O)C(C)(C)C)c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H31N7O.3C2HF3O2/c1-27(2,3)26(35)32(4)21-6-5-7-22(15-21)33-10-12-34(13-11-33)25-23-14-19(20-16-30-31-17-20)8-9-24(23)28-18-29-25;3*3-2(4,5)1(6)7/h5-9,14-18H,10-13H2,1-4H3,(H,30,31);3*(H,6,7)
• InChIKey: JZCHCSHDLMJKSK-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 193.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.66
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide?

The IUPAC name of tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide (CID 22031934) is tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide.

What is the SMILES notation for tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide?

The canonical SMILES for tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide is CN(C(=O)C(C)(C)C)c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide?

The InChIKey is JZCHCSHDLMJKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O.3C2HF3O2/c1-27(2,3)26(35)32(4)21-6-5-7-22(15-21)33-10-12-34(13-11-33)25-23-14-19(20-16-30-31-17-20)8-9-24(23)28-18-29-25;3*3-2(4,5)1(6)7/h5-9,14-18H,10-13H2,1-4H3,(H,30,31);3*(H,6,7).

What are the key properties of tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide?

tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide has a molecular weight of 811.66 g/mol, XLogP of 6.26, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide is sourced from PubChem (CID 22031934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).