N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide

C28H30F3N7O — CID 87584608

IUPACN-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide
SMILESCC(C)(C)CN(C(=O)C(F)(F)F)c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1
InChIInChI=1S/C28H30F3N7O/c1-27(2,3)17-38(26(39)28(29,30)31)22-6-4-5-21(14-22)36-9-11-37(12-10-36)25-23-13-19(20-15-34-35-16-20)7-8-24(23)32-18-33-25/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,34,35)
InChIKeyFKKLUJGJCVGTGU-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.29
Rot. Bonds5

About N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide

N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide (PubChem CID 87584608) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide
PubChem CID87584608
Molecular FormulaC28H30F3N7O
Molecular Weight537.59 g/mol
Exact Mass537.25
IUPAC NameN-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide
SMILESCC(C)(C)CN(C(=O)C(F)(F)F)c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1
InChIInChI=1S/C28H30F3N7O/c1-27(2,3)17-38(26(39)28(29,30)31)22-6-4-5-21(14-22)36-9-11-37(12-10-36)25-23-13-19(20-15-34-35-16-20)7-8-24(23)32-18-33-25/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,34,35)
InChIKeyFKKLUJGJCVGTGU-UHFFFAOYSA-N
XLogP5.29
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide?
The IUPAC name of N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide (CID 87584608) is N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide is CC(C)(C)CN(C(=O)C(F)(F)F)c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1.
What is the InChIKey of N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide?
The InChIKey is FKKLUJGJCVGTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-27(2,3)17-38(26(39)28(29,30)31)22-6-4-5-21(14-22)36-9-11-37(12-10-36)25-23-13-19(20-15-34-35-16-20)7-8-24(23)32-18-33-25/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,34,35).
What are the key properties of N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide?
N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide has a molecular weight of 537.59 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 87584608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).