2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide

C34H38F4N4O5 — CID 123301599

IUPAC2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide
SMILESCC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc3c(=O)n(CC(F)(F)F)ccc3c2)C1
InChIInChI=1S/C34H38F4N4O5/c1-21-14-31(43)42(18-21)19-23-16-29(35)28(32(44)39-24-5-10-40(11-6-24)25-7-12-46-13-8-25)17-30(23)47-26-2-3-27-22(15-26)4-9-41(33(27)45)20-34(36,37)38/h2-4,9,15-17,21,24-25H,5-8,10-14,18-20H2,1H3,(H,39,44)
InChIKeyHMZGIDSLXOJGJY-UHFFFAOYSA-N
MW658.69 g/mol
LogP5.24
Rot. Bonds8

About 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide

2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide (PubChem CID 123301599) has the molecular formula C34H38F4N4O5 and a molecular weight of 658.69 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide.

Molecular Properties

Compound Name2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide
PubChem CID123301599
Molecular FormulaC34H38F4N4O5
Molecular Weight658.69 g/mol
Exact Mass658.28
IUPAC Name2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide
SMILESCC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc3c(=O)n(CC(F)(F)F)ccc3c2)C1
InChIInChI=1S/C34H38F4N4O5/c1-21-14-31(43)42(18-21)19-23-16-29(35)28(32(44)39-24-5-10-40(11-6-24)25-7-12-46-13-8-25)17-30(23)47-26-2-3-27-22(15-26)4-9-41(33(27)45)20-34(36,37)38/h2-4,9,15-17,21,24-25H,5-8,10-14,18-20H2,1H3,(H,39,44)
InChIKeyHMZGIDSLXOJGJY-UHFFFAOYSA-N
XLogP5.24
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide with MolForge

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Related Compounds

US20230348426, Example 478
CID 169319095
US20230348426, Example 131
CID 169319160
US20230348426, Example 700
CID 169319323
US20230348426, Example 456
CID 169490336
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide
CID 155511048
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-cyclopropylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 155545015
trans-4-tert-Butoxy-N-(4-{2-[4-(2,3-dihydro-benzofuran-4-yl)-piperidin-1-yl]-ethyl}-cyclohexyl)-benzamide
CID 57386718
US20230348426, Example 278
CID 169318954
US20230348426, Example 699
CID 169318957
US20230348426, Example 99
CID 169318971
US20230348426, Example 697
CID 169319057
US20230348426, Example 600
CID 169319107

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide?
The IUPAC name of 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide (CID 123301599) is 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide.
What is the SMILES notation for 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide?
The canonical SMILES for 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide is CC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc3c(=O)n(CC(F)(F)F)ccc3c2)C1.
What is the InChIKey of 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide?
The InChIKey is HMZGIDSLXOJGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4N4O5/c1-21-14-31(43)42(18-21)19-23-16-29(35)28(32(44)39-24-5-10-40(11-6-24)25-7-12-46-13-8-25)17-30(23)47-26-2-3-27-22(15-26)4-9-41(33(27)45)20-34(36,37)38/h2-4,9,15-17,21,24-25H,5-8,10-14,18-20H2,1H3,(H,39,44).
What are the key properties of 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide?
2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide has a molecular weight of 658.69 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[1-oxo-2-(2,2,2-trifluoroethyl)isoquinolin-6-yl]oxybenzamide is sourced from PubChem (CID 123301599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).