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

C31H30F3N7O2 — CID 3195792

IUPAC6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIInChI=1S/C31H30F3N7O2/c1-43-25-10-11-27-22(18-25)19-26(30(42)35-27)28(29-36-37-38-41(29)13-12-21-6-3-2-4-7-21)40-16-14-39(15-17-40)24-9-5-8-23(20-24)31(32,33)34/h2-11,18-20,28H,12-17H2,1H3,(H,35,42)
InChIKeyFAUBXPJKRZBEGW-UHFFFAOYSA-N
MW589.62 g/mol
LogP4.70
Rot. Bonds8

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

6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one (PubChem CID 3195792) has the molecular formula C31H30F3N7O2 and a molecular weight of 589.62 g/mol. Its IUPAC name is 6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
PubChem CID3195792
Molecular FormulaC31H30F3N7O2
Molecular Weight589.62 g/mol
Exact Mass589.24
IUPAC Name6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIInChI=1S/C31H30F3N7O2/c1-43-25-10-11-27-22(18-25)19-26(30(42)35-27)28(29-36-37-38-41(29)13-12-21-6-3-2-4-7-21)40-16-14-39(15-17-40)24-9-5-8-23(20-24)31(32,33)34/h2-11,18-20,28H,12-17H2,1H3,(H,35,42)
InChIKeyFAUBXPJKRZBEGW-UHFFFAOYSA-N
XLogP4.70
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one (CID 3195792) is 6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1.
What is the InChIKey of 6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one?
The InChIKey is FAUBXPJKRZBEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2/c1-43-25-10-11-27-22(18-25)19-26(30(42)35-27)28(29-36-37-38-41(29)13-12-21-6-3-2-4-7-21)40-16-14-39(15-17-40)24-9-5-8-23(20-24)31(32,33)34/h2-11,18-20,28H,12-17H2,1H3,(H,35,42).
What are the key properties of 6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one?
6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one has a molecular weight of 589.62 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[[1-(2-phenylethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3195792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).