(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C26H20F3NO4 — CID 154724594

IUPAC(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc(C(F)(F)F)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)17-10-9-15-12-23(24(31)32)30(13-16(15)11-17)25(33)34-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23H,12-14H2,(H,31,32)/t23-/m0/s1
InChIKeyHJTHQHVTUFQALM-QHCPKHFHSA-N
MW467.44 g/mol
LogP5.47
Rot. Bonds3

About (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 154724594) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID154724594
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc(C(F)(F)F)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)17-10-9-15-12-23(24(31)32)30(13-16(15)11-17)25(33)34-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23H,12-14H2,(H,31,32)/t23-/m0/s1
InChIKeyHJTHQHVTUFQALM-QHCPKHFHSA-N
XLogP5.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 101100223
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154705915
(3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 172529872
(3R)-2-(cyclopropylmethoxycarbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 166291204
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid
CID 175654013
2-[(2-chlorophenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432641
(3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154726185
9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963686
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
(2R,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 171338123
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 154724594) is (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccc(C(F)(F)F)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is HJTHQHVTUFQALM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H20F3NO4/c27-26(28,29)17-10-9-15-12-23(24(31)32)30(13-16(15)11-17)25(33)34-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23H,12-14H2,(H,31,32)/t23-/m0/s1.
What are the key properties of (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 467.44 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 154724594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).