7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C25H25F4N5 — CID 156557718

IUPAC7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(CCC(C)(C)C(F)(F)F)cccc43)c3cc(F)ccc3n12
InChIInChI=1S/C25H25F4N5/c1-15-31-32-23-30-22(19-14-17(26)9-10-21(19)34(15)23)33-13-5-7-18-16(6-4-8-20(18)33)11-12-24(2,3)25(27,28)29/h4,6,8-10,14H,5,7,11-13H2,1-3H3
InChIKeyKKNVRLGPMORDCR-UHFFFAOYSA-N
MW471.50 g/mol
LogP6.33
Rot. Bonds4

About 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156557718) has the molecular formula C25H25F4N5 and a molecular weight of 471.50 g/mol. Its IUPAC name is 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156557718
Molecular FormulaC25H25F4N5
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC Name7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(CCC(C)(C)C(F)(F)F)cccc43)c3cc(F)ccc3n12
InChIInChI=1S/C25H25F4N5/c1-15-31-32-23-30-22(19-14-17(26)9-10-21(19)34(15)23)33-13-5-7-18-16(6-4-8-20(18)33)11-12-24(2,3)25(27,28)29/h4,6,8-10,14H,5,7,11-13H2,1-3H3
InChIKeyKKNVRLGPMORDCR-UHFFFAOYSA-N
XLogP6.33
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline with MolForge

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Related Compounds

N,3-dimethyl-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 16023100
2-Biphenyl-4-yl-5-butyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 17863186
5-Butyl-2-(4-fluoro-phenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 17863215
5-Butyl-2-(4-trifluoromethyl-phenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 17863224
4-N-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 57607037
N-benzyl-2-(4-fluoro-2-methylindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 89928200
N-benzyl-2-(2,4-dimethylindol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 90032634
N,9-dimethyl-N-(2-methylquinazolin-4-yl)carbazol-3-amine
CID 149250309
5,5-dimethyl-3-quinolin-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
CID 765724
2,5-Dimethyl-7-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}[1,2,4]triazolo[1,5-a]pyrimidine
CID 3238322
4-[3-(2-Fluorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 3597984
4-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-8-methyltetrazolo[1,5-a]quinoxaline
CID 9551197

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 156557718) is 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCc4c(CCC(C)(C)C(F)(F)F)cccc43)c3cc(F)ccc3n12.
What is the InChIKey of 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is KKNVRLGPMORDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5/c1-15-31-32-23-30-22(19-14-17(26)9-10-21(19)34(15)23)33-13-5-7-18-16(6-4-8-20(18)33)11-12-24(2,3)25(27,28)29/h4,6,8-10,14H,5,7,11-13H2,1-3H3.
What are the key properties of 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 471.50 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156557718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).