[4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone

C27H29F3N4O3 — CID 171658444

IUPAC[4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
SMILESCOc1cc2nccc(NCc3cccc(C(F)(F)F)c3C)c2cc1N1CCN(C(=O)C2COC2)CC1
InChIInChI=1S/C27H29F3N4O3/c1-17-18(4-3-5-21(17)27(28,29)30)14-32-22-6-7-31-23-13-25(36-2)24(12-20(22)23)33-8-10-34(11-9-33)26(35)19-15-37-16-19/h3-7,12-13,19H,8-11,14-16H2,1-2H3,(H,31,32)
InChIKeyQWEUEMOCFFUPKD-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.48
Rot. Bonds6

About [4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone

[4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 171658444) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is [4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone.

Molecular Properties

Compound Name[4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
PubChem CID171658444
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name[4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
SMILESCOc1cc2nccc(NCc3cccc(C(F)(F)F)c3C)c2cc1N1CCN(C(=O)C2COC2)CC1
InChIInChI=1S/C27H29F3N4O3/c1-17-18(4-3-5-21(17)27(28,29)30)14-32-22-6-7-31-23-13-25(36-2)24(12-20(22)23)33-8-10-34(11-9-33)26(35)19-15-37-16-19/h3-7,12-13,19H,8-11,14-16H2,1-2H3,(H,31,32)
InChIKeyQWEUEMOCFFUPKD-UHFFFAOYSA-N
XLogP4.48
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
The IUPAC name of [4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone (CID 171658444) is [4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone.
What is the SMILES notation for [4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
The canonical SMILES for [4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone is COc1cc2nccc(NCc3cccc(C(F)(F)F)c3C)c2cc1N1CCN(C(=O)C2COC2)CC1.
What is the InChIKey of [4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
The InChIKey is QWEUEMOCFFUPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-17-18(4-3-5-21(17)27(28,29)30)14-32-22-6-7-31-23-13-25(36-2)24(12-20(22)23)33-8-10-34(11-9-33)26(35)19-15-37-16-19/h3-7,12-13,19H,8-11,14-16H2,1-2H3,(H,31,32).
What are the key properties of [4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
[4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 514.55 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-methoxy-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 171658444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).