(3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid

C24H25F3N2O3 — CID 166057897

IUPAC(3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1CCC(CN2C(=O)c3ccccc3[C@@H](C(=O)O)[C@@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H25F3N2O3/c1-28-12-10-15(11-13-28)14-29-21(16-6-8-17(9-7-16)24(25,26)27)20(23(31)32)18-4-2-3-5-19(18)22(29)30/h2-9,15,20-21H,10-14H2,1H3,(H,31,32)/t20-,21+/m1/s1
InChIKeyWBNXEOFJYCQGSK-RTWAWAEBSA-N
MW446.47 g/mol
LogP4.41
Rot. Bonds4

About (3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 166057897) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is (3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID166057897
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name(3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1CCC(CN2C(=O)c3ccccc3[C@@H](C(=O)O)[C@@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H25F3N2O3/c1-28-12-10-15(11-13-28)14-29-21(16-6-8-17(9-7-16)24(25,26)27)20(23(31)32)18-4-2-3-5-19(18)22(29)30/h2-9,15,20-21H,10-14H2,1H3,(H,31,32)/t20-,21+/m1/s1
InChIKeyWBNXEOFJYCQGSK-RTWAWAEBSA-N
XLogP4.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid (CID 166057897) is (3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid is CN1CCC(CN2C(=O)c3ccccc3[C@@H](C(=O)O)[C@@H]2c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is WBNXEOFJYCQGSK-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-28-12-10-15(11-13-28)14-29-21(16-6-8-17(9-7-16)24(25,26)27)20(23(31)32)18-4-2-3-5-19(18)22(29)30/h2-9,15,20-21H,10-14H2,1H3,(H,31,32)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 446.47 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 166057897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).