(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H15F3N2O2 — CID 51440910

IUPAC(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccc(C(F)(F)F)cc2CN1Cc1cccnc1
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)14-4-3-12-7-15(16(23)24)22(10-13(12)6-14)9-11-2-1-5-21-8-11/h1-6,8,15H,7,9-10H2,(H,23,24)/t15-/m1/s1
InChIKeyDYIQVWVIGSQMLB-OAHLLOKOSA-N
MW336.31 g/mol
LogP3.11
Rot. Bonds3

About (3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 51440910) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is (3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID51440910
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccc(C(F)(F)F)cc2CN1Cc1cccnc1
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)14-4-3-12-7-15(16(23)24)22(10-13(12)6-14)9-11-2-1-5-21-8-11/h1-6,8,15H,7,9-10H2,(H,23,24)/t15-/m1/s1
InChIKeyDYIQVWVIGSQMLB-OAHLLOKOSA-N
XLogP3.11
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432644
2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432641
(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440862
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
7-chloro-2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432613
(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 24851440
(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154724594
3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-carboxylic acid
CID 172854728
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99930615
(4aR,5R)-3-phenyl-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728642

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 51440910) is (3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccc(C(F)(F)F)cc2CN1Cc1cccnc1.
What is the InChIKey of (3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DYIQVWVIGSQMLB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c18-17(19,20)14-4-3-12-7-15(16(23)24)22(10-13(12)6-14)9-11-2-1-5-21-8-11/h1-6,8,15H,7,9-10H2,(H,23,24)/t15-/m1/s1.
What are the key properties of (3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 336.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 51440910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).