6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one

C24H19F3N4O2 — CID 5083148

IUPAC6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
SMILESO=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H19F3N4O2/c25-24(26,27)16-5-3-6-17(15-16)29-11-13-30(14-12-29)22(32)19-8-4-10-31-21(19)28-20-9-2-1-7-18(20)23(31)33/h1-10,15H,11-14H2
InChIKeyQLQPATKEHDMVJN-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.83
Rot. Bonds2

About 6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one

6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one (PubChem CID 5083148) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
PubChem CID5083148
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
SMILESO=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H19F3N4O2/c25-24(26,27)16-5-3-6-17(15-16)29-11-13-30(14-12-29)22(32)19-8-4-10-31-21(19)28-20-9-2-1-7-18(20)23(31)33/h1-10,15H,11-14H2
InChIKeyQLQPATKEHDMVJN-UHFFFAOYSA-N
XLogP3.83
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-phenylpiperazine-1-carbonyl)pyrido[2,1-b]quinazolin-11-one
CID 3304664
6-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrido[2,1-b]quinazolin-11-one
CID 5083314
6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 3454528
[2-(2-fluorophenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4557350
[2-(4-methoxyphenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1011234
[2-(5-methylfuran-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222852
(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 126470239
(6-fluoro-2-phenylquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3557816
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17372471
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone
CID 92772651
[2-(3-ethoxyphenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4141764
3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one
CID 2090673

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one (CID 5083148) is 6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one is O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one?
The InChIKey is QLQPATKEHDMVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c25-24(26,27)16-5-3-6-17(15-16)29-11-13-30(14-12-29)22(32)19-8-4-10-31-21(19)28-20-9-2-1-7-18(20)23(31)33/h1-10,15H,11-14H2.
What are the key properties of 6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one?
6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one has a molecular weight of 452.44 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 5083148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).