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

C39H40F6N4O4 — CID 53464484

IUPAC6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OCC(F)(F)F
InChIInChI=1S/C39H40F6N4O4/c1-51-32-21-29-31(22-33(32)53-24-38(40,41)42)46-35(25-6-5-9-27(20-25)39(43,44)45)30(23-48-14-10-28(11-15-48)49-16-18-52-19-17-49)34(29)36(50)47-37(12-13-37)26-7-3-2-4-8-26/h2-9,20-22,28H,10-19,23-24H2,1H3,(H,47,50)
InChIKeyMBCVHCZPQVKFLU-UHFFFAOYSA-N
MW742.76 g/mol
LogP7.59
Rot. Bonds10

About 6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53464484) has the molecular formula C39H40F6N4O4 and a molecular weight of 742.76 g/mol. Its IUPAC name is 6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53464484
Molecular FormulaC39H40F6N4O4
Molecular Weight742.76 g/mol
Exact Mass742.30
IUPAC Name6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OCC(F)(F)F
InChIInChI=1S/C39H40F6N4O4/c1-51-32-21-29-31(22-33(32)53-24-38(40,41)42)46-35(25-6-5-9-27(20-25)39(43,44)45)30(23-48-14-10-28(11-15-48)49-16-18-52-19-17-49)34(29)36(50)47-37(12-13-37)26-7-3-2-4-8-26/h2-9,20-22,28H,10-19,23-24H2,1H3,(H,47,50)
InChIKeyMBCVHCZPQVKFLU-UHFFFAOYSA-N
XLogP7.59
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.76
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53464484) is 6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is COc1cc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OCC(F)(F)F.
What is the InChIKey of 6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is MBCVHCZPQVKFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F6N4O4/c1-51-32-21-29-31(22-33(32)53-24-38(40,41)42)46-35(25-6-5-9-27(20-25)39(43,44)45)30(23-48-14-10-28(11-15-48)49-16-18-52-19-17-49)34(29)36(50)47-37(12-13-37)26-7-3-2-4-8-26/h2-9,20-22,28H,10-19,23-24H2,1H3,(H,47,50).
What are the key properties of 6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 742.76 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53464484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).