3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one

C25H24F3N5O — CID 53377137

IUPAC3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one
SMILESO=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H24F3N5O/c26-25(27,28)18-5-3-6-19(15-18)32-13-11-31(12-14-32)9-4-10-33-17-30-23-20-7-1-2-8-22(20)29-16-21(23)24(33)34/h1-3,5-8,15-17H,4,9-14H2
InChIKeyXBSMRHHWAWUWQG-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.18
Rot. Bonds5

About 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one

3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one (PubChem CID 53377137) has the molecular formula C25H24F3N5O and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one.

Molecular Properties

Compound Name3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one
PubChem CID53377137
Molecular FormulaC25H24F3N5O
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one
SMILESO=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H24F3N5O/c26-25(27,28)18-5-3-6-19(15-18)32-13-11-31(12-14-32)9-4-10-33-17-30-23-20-7-1-2-8-22(20)29-16-21(23)24(33)34/h1-3,5-8,15-17H,4,9-14H2
InChIKeyXBSMRHHWAWUWQG-UHFFFAOYSA-N
XLogP4.18
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664691
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
CID 56659246
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methylpyrimido[5,4-c]quinolin-4-one
CID 53375700
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one
CID 53375699
1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]quinoxalin-2-one
CID 139617050
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride
CID 90664694
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664583
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride
CID 56676420
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10206672
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664445
3,7-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 15571894
N-quinolin-3-yl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide
CID 162787974

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one?
The IUPAC name of 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one (CID 53377137) is 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one.
What is the SMILES notation for 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one?
The canonical SMILES for 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one is O=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one?
The InChIKey is XBSMRHHWAWUWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O/c26-25(27,28)18-5-3-6-19(15-18)32-13-11-31(12-14-32)9-4-10-33-17-30-23-20-7-1-2-8-22(20)29-16-21(23)24(33)34/h1-3,5-8,15-17H,4,9-14H2.
What are the key properties of 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one?
3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one has a molecular weight of 467.50 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one is sourced from PubChem (CID 53377137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).