7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C40H45F3N4O3 — CID 53465253

IUPAC7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCC(C)COc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C40H45F3N4O3/c1-27(2)26-50-32-11-12-33-35(24-32)44-37(28-7-6-10-30(23-28)40(41,42)43)34(25-46-17-13-31(14-18-46)47-19-21-49-22-20-47)36(33)38(48)45-39(15-16-39)29-8-4-3-5-9-29/h3-12,23-24,27,31H,13-22,25-26H2,1-2H3,(H,45,48)
InChIKeyNODGBWCHBFIIPM-UHFFFAOYSA-N
MW686.82 g/mol
LogP7.67
Rot. Bonds10

About 7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53465253) has the molecular formula C40H45F3N4O3 and a molecular weight of 686.82 g/mol. Its IUPAC name is 7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53465253
Molecular FormulaC40H45F3N4O3
Molecular Weight686.82 g/mol
Exact Mass686.34
IUPAC Name7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCC(C)COc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C40H45F3N4O3/c1-27(2)26-50-32-11-12-33-35(24-32)44-37(28-7-6-10-30(23-28)40(41,42)43)34(25-46-17-13-31(14-18-46)47-19-21-49-22-20-47)36(33)38(48)45-39(15-16-39)29-8-4-3-5-9-29/h3-12,23-24,27,31H,13-22,25-26H2,1-2H3,(H,45,48)
InChIKeyNODGBWCHBFIIPM-UHFFFAOYSA-N
XLogP7.67
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53465253) is 7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is CC(C)COc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is NODGBWCHBFIIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N4O3/c1-27(2)26-50-32-11-12-33-35(24-32)44-37(28-7-6-10-30(23-28)40(41,42)43)34(25-46-17-13-31(14-18-46)47-19-21-49-22-20-47)36(33)38(48)45-39(15-16-39)29-8-4-3-5-9-29/h3-12,23-24,27,31H,13-22,25-26H2,1-2H3,(H,45,48).
What are the key properties of 7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 686.82 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropoxy)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53465253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).