3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

C28H30F3N7O — CID 3182438

IUPAC3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIInChI=1S/C28H30F3N7O/c1-18-9-10-24-19(15-18)16-23(27(39)32-24)25(26-33-34-35-38(26)21-6-2-3-7-21)37-13-11-36(12-14-37)22-8-4-5-20(17-22)28(29,30)31/h4-5,8-10,15-17,21,25H,2-3,6-7,11-14H2,1H3,(H,32,39)
InChIKeyFQNXHIGTJDITAB-UHFFFAOYSA-N
MW537.59 g/mol
LogP4.87
Rot. Bonds5

About 3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3182438) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is 3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3182438
Molecular FormulaC28H30F3N7O
Molecular Weight537.59 g/mol
Exact Mass537.25
IUPAC Name3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIInChI=1S/C28H30F3N7O/c1-18-9-10-24-19(15-18)16-23(27(39)32-24)25(26-33-34-35-38(26)21-6-2-3-7-21)37-13-11-36(12-14-37)22-8-4-5-20(17-22)28(29,30)31/h4-5,8-10,15-17,21,25H,2-3,6-7,11-14H2,1H3,(H,32,39)
InChIKeyFQNXHIGTJDITAB-UHFFFAOYSA-N
XLogP4.87
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144795
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144770
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1156955
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144858
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144838
3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144792
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 28503168
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144849
3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182451
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144785
3-[(R)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144781
3-[(R)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144847

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 3182438) is 3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1.
What is the InChIKey of 3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is FQNXHIGTJDITAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-18-9-10-24-19(15-18)16-23(27(39)32-24)25(26-33-34-35-38(26)21-6-2-3-7-21)37-13-11-36(12-14-37)22-8-4-5-20(17-22)28(29,30)31/h4-5,8-10,15-17,21,25H,2-3,6-7,11-14H2,1H3,(H,32,39).
What are the key properties of 3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?
3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 537.59 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3182438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).