7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C29H33F3N4O2 — CID 67388279

IUPAC7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2ncc(CN3CCC(N4CCCCC4)CC3)c(C(N)=O)c2cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C29H33F3N4O2/c1-38-26-16-25-23(15-22(26)21-7-3-4-8-24(21)29(30,31)32)27(28(33)37)19(17-34-25)18-35-13-9-20(10-14-35)36-11-5-2-6-12-36/h3-4,7-8,15-17,20H,2,5-6,9-14,18H2,1H3,(H2,33,37)
InChIKeyIAYBMCWADHYOAM-UHFFFAOYSA-N
MW526.60 g/mol
LogP5.48
Rot. Bonds6

About 7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide

7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 67388279) has the molecular formula C29H33F3N4O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID67388279
Molecular FormulaC29H33F3N4O2
Molecular Weight526.60 g/mol
Exact Mass526.26
IUPAC Name7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2ncc(CN3CCC(N4CCCCC4)CC3)c(C(N)=O)c2cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C29H33F3N4O2/c1-38-26-16-25-23(15-22(26)21-7-3-4-8-24(21)29(30,31)32)27(28(33)37)19(17-34-25)18-35-13-9-20(10-14-35)36-11-5-2-6-12-36/h3-4,7-8,15-17,20H,2,5-6,9-14,18H2,1H3,(H2,33,37)
InChIKeyIAYBMCWADHYOAM-UHFFFAOYSA-N
XLogP5.48
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 67388279) is 7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide is COc1cc2ncc(CN3CCC(N4CCCCC4)CC3)c(C(N)=O)c2cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is IAYBMCWADHYOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O2/c1-38-26-16-25-23(15-22(26)21-7-3-4-8-24(21)29(30,31)32)27(28(33)37)19(17-34-25)18-35-13-9-20(10-14-35)36-11-5-2-6-12-36/h3-4,7-8,15-17,20H,2,5-6,9-14,18H2,1H3,(H2,33,37).
What are the key properties of 7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 526.60 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-[2-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 67388279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).