N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide

C33H33F3N4O5 — CID 126738322

IUPACN-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide
SMILESCCC(=O)NC1CCN(c2ccc(C(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H33F3N4O5/c1-4-31(41)38-21-11-14-40(15-12-21)27-9-8-20(16-25(27)33(34,35)36)32(42)39-22-6-5-7-23(17-22)45-28-10-13-37-26-19-30(44-3)29(43-2)18-24(26)28/h5-10,13,16-19,21H,4,11-12,14-15H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyKSNAXCSPWJUZHG-UHFFFAOYSA-N
MW622.64 g/mol
LogP6.81
Rot. Bonds9

About N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide

N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126738322) has the molecular formula C33H33F3N4O5 and a molecular weight of 622.64 g/mol. Its IUPAC name is N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide
PubChem CID126738322
Molecular FormulaC33H33F3N4O5
Molecular Weight622.64 g/mol
Exact Mass622.24
IUPAC NameN-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide
SMILESCCC(=O)NC1CCN(c2ccc(C(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H33F3N4O5/c1-4-31(41)38-21-11-14-40(15-12-21)27-9-8-20(16-25(27)33(34,35)36)32(42)39-22-6-5-7-23(17-22)45-28-10-13-37-26-19-30(44-3)29(43-2)18-24(26)28/h5-10,13,16-19,21H,4,11-12,14-15H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyKSNAXCSPWJUZHG-UHFFFAOYSA-N
XLogP6.81
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide (CID 126738322) is N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide is CCC(=O)NC1CCN(c2ccc(C(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is KSNAXCSPWJUZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O5/c1-4-31(41)38-21-11-14-40(15-12-21)27-9-8-20(16-25(27)33(34,35)36)32(42)39-22-6-5-7-23(17-22)45-28-10-13-37-26-19-30(44-3)29(43-2)18-24(26)28/h5-10,13,16-19,21H,4,11-12,14-15H2,1-3H3,(H,38,41)(H,39,42).
What are the key properties of N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide?
N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 622.64 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126738322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).