2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol

C23H22F3N5O — CID 135404988

IUPAC2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(C(F)(F)F)nc3ccccc3c2n1CCN1CCNCC1
InChIInChI=1S/C23H22F3N5O/c24-23(25,26)21-19-20(15-5-1-3-7-17(15)28-21)31(14-13-30-11-9-27-10-12-30)22(29-19)16-6-2-4-8-18(16)32/h1-8,27,32H,9-14H2
InChIKeyGTFROKKGUFDSEN-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.88
Rot. Bonds4

About 2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol

2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol (PubChem CID 135404988) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol.

Molecular Properties

Compound Name2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol
PubChem CID135404988
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol
SMILESOc1ccccc1-c1nc2c(C(F)(F)F)nc3ccccc3c2n1CCN1CCNCC1
InChIInChI=1S/C23H22F3N5O/c24-23(25,26)21-19-20(15-5-1-3-7-17(15)28-21)31(14-13-30-11-9-27-10-12-30)22(29-19)16-6-2-4-8-18(16)32/h1-8,27,32H,9-14H2
InChIKeyGTFROKKGUFDSEN-UHFFFAOYSA-N
XLogP3.88
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Desmethylastemizole
CID 155805
2-(4-(Benzylamino)quinazolin-2-yl)phenol
CID 915456
2-{4-[(3s)-Pyrrolidin-3-Ylamino]quinazolin-2-Yl}phenol
CID 135566381
2-[[(1-Prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 890291
2-{4-[(Pyridin-3-ylmethyl)-amino]-quinazolin-2-yl}-phenol
CID 935994
2-(((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 1090110
6-[4-(1-phenylethylamino)-1H-quinazolin-2-ylidene]-1-cyclohexa-2,4-dienone
CID 2884035
2-{3-[(2,6-Dimethylphenyl)amino]imidazo[1,2-a]pyrimidin-2-yl}phenol
CID 15990343
1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 664724
2-(4-(4-Methylpiperidin-1-yl)quinazolin-2-yl)phenol
CID 710985
2-[4-(1-Pyrrolidinyl)-2-quinazolinyl]phenol
CID 781262
(S)-2-(4-(1-methylpyrrolidin-3-ylamino)quinazolin-2-yl)phenol
CID 135921309

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol?
The IUPAC name of 2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol (CID 135404988) is 2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol.
What is the SMILES notation for 2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol?
The canonical SMILES for 2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol is Oc1ccccc1-c1nc2c(C(F)(F)F)nc3ccccc3c2n1CCN1CCNCC1.
What is the InChIKey of 2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol?
The InChIKey is GTFROKKGUFDSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c24-23(25,26)21-19-20(15-5-1-3-7-17(15)28-21)31(14-13-30-11-9-27-10-12-30)22(29-19)16-6-2-4-8-18(16)32/h1-8,27,32H,9-14H2.
What are the key properties of 2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol?
2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol has a molecular weight of 441.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]phenol is sourced from PubChem (CID 135404988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).