N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

C32H32F3N3O4 — CID 171920687

IUPACN-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc2cc(Oc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c(C)nc2cc1OCCN1CCCCC1
InChIInChI=1S/C32H32F3N3O4/c1-21-28(18-23-19-29(40-2)30(20-27(23)36-21)41-16-15-38-13-4-3-5-14-38)42-26-11-9-25(10-12-26)37-31(39)22-7-6-8-24(17-22)32(33,34)35/h6-12,17-20H,3-5,13-16H2,1-2H3,(H,37,39)
InChIKeyLQCGGPBVTQZVLK-UHFFFAOYSA-N
MW579.62 g/mol
LogP7.48
Rot. Bonds9

About N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 171920687) has the molecular formula C32H32F3N3O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID171920687
Molecular FormulaC32H32F3N3O4
Molecular Weight579.62 g/mol
Exact Mass579.23
IUPAC NameN-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc2cc(Oc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c(C)nc2cc1OCCN1CCCCC1
InChIInChI=1S/C32H32F3N3O4/c1-21-28(18-23-19-29(40-2)30(20-27(23)36-21)41-16-15-38-13-4-3-5-14-38)42-26-11-9-25(10-12-26)37-31(39)22-7-6-8-24(17-22)32(33,34)35/h6-12,17-20H,3-5,13-16H2,1-2H3,(H,37,39)
InChIKeyLQCGGPBVTQZVLK-UHFFFAOYSA-N
XLogP7.48
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (CID 171920687) is N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is COc1cc2cc(Oc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c(C)nc2cc1OCCN1CCCCC1.
What is the InChIKey of N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LQCGGPBVTQZVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O4/c1-21-28(18-23-19-29(40-2)30(20-27(23)36-21)41-16-15-38-13-4-3-5-14-38)42-26-11-9-25(10-12-26)37-31(39)22-7-6-8-24(17-22)32(33,34)35/h6-12,17-20H,3-5,13-16H2,1-2H3,(H,37,39).
What are the key properties of N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 579.62 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 171920687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).