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

C41H47F3N4O4 — CID 67384237

IUPAC6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCCOc1cc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC(C)C
InChIInChI=1S/C41H47F3N4O4/c1-4-51-35-24-32-34(25-36(35)52-27(2)3)45-38(28-9-8-12-30(23-28)41(42,43)44)33(26-47-17-13-31(14-18-47)48-19-21-50-22-20-48)37(32)39(49)46-40(15-16-40)29-10-6-5-7-11-29/h5-12,23-25,27,31H,4,13-22,26H2,1-3H3,(H,46,49)
InChIKeyWCLSAWOWGNJOGY-UHFFFAOYSA-N
MW716.85 g/mol
LogP7.82
Rot. Bonds11

About 6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 67384237) has the molecular formula C41H47F3N4O4 and a molecular weight of 716.85 g/mol. Its IUPAC name is 6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID67384237
Molecular FormulaC41H47F3N4O4
Molecular Weight716.85 g/mol
Exact Mass716.35
IUPAC Name6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCCOc1cc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC(C)C
InChIInChI=1S/C41H47F3N4O4/c1-4-51-35-24-32-34(25-36(35)52-27(2)3)45-38(28-9-8-12-30(23-28)41(42,43)44)33(26-47-17-13-31(14-18-47)48-19-21-50-22-20-48)37(32)39(49)46-40(15-16-40)29-10-6-5-7-11-29/h5-12,23-25,27,31H,4,13-22,26H2,1-3H3,(H,46,49)
InChIKeyWCLSAWOWGNJOGY-UHFFFAOYSA-N
XLogP7.82
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.85
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 67384237) is 6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is CCOc1cc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC(C)C.
What is the InChIKey of 6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is WCLSAWOWGNJOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N4O4/c1-4-51-35-24-32-34(25-36(35)52-27(2)3)45-38(28-9-8-12-30(23-28)41(42,43)44)33(26-47-17-13-31(14-18-47)48-19-21-50-22-20-48)37(32)39(49)46-40(15-16-40)29-10-6-5-7-11-29/h5-12,23-25,27,31H,4,13-22,26H2,1-3H3,(H,46,49).
What are the key properties of 6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 716.85 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 67384237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).