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

C39H43F3N4O3 — CID 53465182

IUPAC3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCC(C)Oc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C39H43F3N4O3/c1-26(2)49-31-11-12-32-34(24-31)43-36(27-7-6-10-29(23-27)39(40,41)42)33(25-45-17-13-30(14-18-45)46-19-21-48-22-20-46)35(32)37(47)44-38(15-16-38)28-8-4-3-5-9-28/h3-12,23-24,26,30H,13-22,25H2,1-2H3,(H,44,47)
InChIKeyPODGMIKCAMXTIZ-UHFFFAOYSA-N
MW672.79 g/mol
LogP7.42
Rot. Bonds9

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

3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53465182) has the molecular formula C39H43F3N4O3 and a molecular weight of 672.79 g/mol. Its IUPAC name is 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 Name3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53465182
Molecular FormulaC39H43F3N4O3
Molecular Weight672.79 g/mol
Exact Mass672.33
IUPAC Name3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCC(C)Oc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C39H43F3N4O3/c1-26(2)49-31-11-12-32-34(24-31)43-36(27-7-6-10-29(23-27)39(40,41)42)33(25-45-17-13-30(14-18-45)46-19-21-48-22-20-46)35(32)37(47)44-38(15-16-38)28-8-4-3-5-9-28/h3-12,23-24,26,30H,13-22,25H2,1-2H3,(H,44,47)
InChIKeyPODGMIKCAMXTIZ-UHFFFAOYSA-N
XLogP7.42
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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 3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53465182) is 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 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 3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is CC(C)Oc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 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 PODGMIKCAMXTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F3N4O3/c1-26(2)49-31-11-12-32-34(24-31)43-36(27-7-6-10-29(23-27)39(40,41)42)33(25-45-17-13-30(14-18-45)46-19-21-48-22-20-46)35(32)37(47)44-38(15-16-38)28-8-4-3-5-9-28/h3-12,23-24,26,30H,13-22,25H2,1-2H3,(H,44,47).
What are the key properties of 3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
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 672.79 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 53465182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).