2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C18H17F6N3O4 — CID 166305776

IUPAC2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C[C@H]1c2ccccc2CCN1Cc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C16H16F3N3O2.C2HF3O2/c17-16(18,19)14-7-11(20-21-14)9-22-6-5-10-3-1-2-4-12(10)13(22)8-15(23)24;3-2(4,5)1(6)7/h1-4,7,13H,5-6,8-9H2,(H,20,21)(H,23,24);(H,6,7)/t13-;/m0./s1
InChIKeyCOAOLCQFCMAKHB-ZOWNYOTGSA-N
MW453.34 g/mol
LogP3.64
Rot. Bonds4

About 2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 166305776) has the molecular formula C18H17F6N3O4 and a molecular weight of 453.34 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID166305776
Molecular FormulaC18H17F6N3O4
Molecular Weight453.34 g/mol
Exact Mass453.11
IUPAC Name2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C[C@H]1c2ccccc2CCN1Cc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C16H16F3N3O2.C2HF3O2/c17-16(18,19)14-7-11(20-21-14)9-22-6-5-10-3-1-2-4-12(10)13(22)8-15(23)24;3-2(4,5)1(6)7/h1-4,7,13H,5-6,8-9H2,(H,20,21)(H,23,24);(H,6,7)/t13-;/m0./s1
InChIKeyCOAOLCQFCMAKHB-ZOWNYOTGSA-N
XLogP3.64
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166298155
2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232682
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 97317221
2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 104800326
4-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 71908886
2-[(4,5-dibromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067629
2-[(1S)-2-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 97282823
2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 2733683
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 78866699
2-[2-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347060
1-(4-fluorophenyl)-2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanone
CID 132503091
2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212960

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 166305776) is 2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is O=C(O)C(F)(F)F.O=C(O)C[C@H]1c2ccccc2CCN1Cc1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is COAOLCQFCMAKHB-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H16F3N3O2.C2HF3O2/c17-16(18,19)14-7-11(20-21-14)9-22-6-5-10-3-1-2-4-12(10)13(22)8-15(23)24;3-2(4,5)1(6)7/h1-4,7,13H,5-6,8-9H2,(H,20,21)(H,23,24);(H,6,7)/t13-;/m0./s1.
What are the key properties of 2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 453.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2-[(1S)-2-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 166305776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).