methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate

C31H28F3N3O3 — CID 118917168

IUPACmethyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CCN(c4ccc(C(F)(F)F)cc4)CC3)c3cnccc23)c1
InChIInChI=1S/C31H28F3N3O3/c1-40-30(39)22-4-2-3-21(17-22)26-10-5-23(28-19-35-14-11-27(26)28)18-36-29(38)20-12-15-37(16-13-20)25-8-6-24(7-9-25)31(32,33)34/h2-11,14,17,19-20H,12-13,15-16,18H2,1H3,(H,36,38)
InChIKeyAYUAAVPNXFTQNI-UHFFFAOYSA-N
MW547.58 g/mol
LogP6.24
Rot. Bonds6

About methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate

methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate (PubChem CID 118917168) has the molecular formula C31H28F3N3O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate
PubChem CID118917168
Molecular FormulaC31H28F3N3O3
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Namemethyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)C3CCN(c4ccc(C(F)(F)F)cc4)CC3)c3cnccc23)c1
InChIInChI=1S/C31H28F3N3O3/c1-40-30(39)22-4-2-3-21(17-22)26-10-5-23(28-19-35-14-11-27(26)28)18-36-29(38)20-12-15-37(16-13-20)25-8-6-24(7-9-25)31(32,33)34/h2-11,14,17,19-20H,12-13,15-16,18H2,1H3,(H,36,38)
InChIKeyAYUAAVPNXFTQNI-UHFFFAOYSA-N
XLogP6.24
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate (CID 118917168) is methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)C3CCN(c4ccc(C(F)(F)F)cc4)CC3)c3cnccc23)c1.
What is the InChIKey of methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate?
The InChIKey is AYUAAVPNXFTQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3/c1-40-30(39)22-4-2-3-21(17-22)26-10-5-23(28-19-35-14-11-27(26)28)18-36-29(38)20-12-15-37(16-13-20)25-8-6-24(7-9-25)31(32,33)34/h2-11,14,17,19-20H,12-13,15-16,18H2,1H3,(H,36,38).
What are the key properties of methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate?
methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate has a molecular weight of 547.58 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118917168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).