3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one

C27H31F3N7O+ — CID 6963286

IUPAC3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIInChI=1S/C27H30F3N7O/c1-17-8-9-22-18(14-17)15-21(25(38)31-22)23(24-32-33-34-37(24)26(2,3)4)36-12-10-35(11-13-36)20-7-5-6-19(16-20)27(28,29)30/h5-9,14-16,23H,10-13H2,1-4H3,(H,31,38)/p+1/t23-/m0/s1
InChIKeyQPSAVCDBCKLXOB-QHCPKHFHSA-O
MW526.59 g/mol
LogP3.09
Rot. Bonds4

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

3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 6963286) has the molecular formula C27H31F3N7O+ and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID6963286
Molecular FormulaC27H31F3N7O+
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Name3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIInChI=1S/C27H30F3N7O/c1-17-8-9-22-18(14-17)15-21(25(38)31-22)23(24-32-33-34-37(24)26(2,3)4)36-12-10-35(11-13-36)20-7-5-6-19(16-20)27(28,29)30/h5-9,14-16,23H,10-13H2,1-4H3,(H,31,38)/p+1/t23-/m0/s1
InChIKeyQPSAVCDBCKLXOB-QHCPKHFHSA-O
XLogP3.09
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1-cyclopentyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182438
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-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 7116867
3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3187003
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1173540
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1431296
3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149930
3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3149927
3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149983
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 28606465
7-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6963352
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 7384196

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 6963286) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1.
What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is QPSAVCDBCKLXOB-QHCPKHFHSA-O. The full InChI is InChI=1S/C27H30F3N7O/c1-17-8-9-22-18(14-17)15-21(25(38)31-22)23(24-32-33-34-37(24)26(2,3)4)36-12-10-35(11-13-36)20-7-5-6-19(16-20)27(28,29)30/h5-9,14-16,23H,10-13H2,1-4H3,(H,31,38)/p+1/t23-/m0/s1.
What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one?
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 526.59 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 6963286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).