(2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid

C40H36F6N4O7 — CID 158931352

IUPAC(2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid
SMILESC[C@@H](N)CO.C[C@H](CO)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1
InChIInChI=1S/C20H17F3N2O3.C17H10F3NO3.C3H9NO/c1-12(11-26)25-18(27)14-2-7-17-13(10-14)8-9-24-19(17)28-16-5-3-15(4-6-16)20(21,22)23;18-17(19,20)12-2-4-13(5-3-12)24-15-14-6-1-11(16(22)23)9-10(14)7-8-21-15;1-3(4)2-5/h2-10,12,26H,11H2,1H3,(H,25,27);1-9H,(H,22,23);3,5H,2,4H2,1H3/t12-;;3-/m1.1/s1
InChIKeyJJCHCETXDHFBDH-FQSQPKFNSA-N
MW798.74 g/mol
LogP8.23
Rot. Bonds9

About (2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid

(2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid (PubChem CID 158931352) has the molecular formula C40H36F6N4O7 and a molecular weight of 798.74 g/mol. Its IUPAC name is (2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid
PubChem CID158931352
Molecular FormulaC40H36F6N4O7
Molecular Weight798.74 g/mol
Exact Mass798.25
IUPAC Name(2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid
SMILESC[C@@H](N)CO.C[C@H](CO)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1
InChIInChI=1S/C20H17F3N2O3.C17H10F3NO3.C3H9NO/c1-12(11-26)25-18(27)14-2-7-17-13(10-14)8-9-24-19(17)28-16-5-3-15(4-6-16)20(21,22)23;18-17(19,20)12-2-4-13(5-3-12)24-15-14-6-1-11(16(22)23)9-10(14)7-8-21-15;1-3(4)2-5/h2-10,12,26H,11H2,1H3,(H,25,27);1-9H,(H,22,23);3,5H,2,4H2,1H3/t12-;;3-/m1.1/s1
InChIKeyJJCHCETXDHFBDH-FQSQPKFNSA-N
XLogP8.23
TPSA177.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.74
LogP ≤ 58.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid with MolForge

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Related Compounds

US11866436, Example 93
CID 164915133
US11866436, Example 132
CID 164915166
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
US11866436, Example 180
CID 164915258
4-(2-{[7-(5-Phenyl-pyridin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 44352316
N-[(3-fluoro-4-methoxyphenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
CID 56672407
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-3-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584602
US9914740, VII-10
CID 145866468
N-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213929
N-[(1R)-2-hydroxy-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213959
N-(2-hydroxy-1-pyridin-2-ylethyl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213960
N-[(1S)-2-hydroxy-1-pyridin-2-ylethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214074

Frequently Asked Questions

What is the IUPAC name of (2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid?
The IUPAC name of (2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid (CID 158931352) is (2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid.
What is the SMILES notation for (2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid?
The canonical SMILES for (2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid is C[C@@H](N)CO.C[C@H](CO)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.
What is the InChIKey of (2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid?
The InChIKey is JJCHCETXDHFBDH-FQSQPKFNSA-N. The full InChI is InChI=1S/C20H17F3N2O3.C17H10F3NO3.C3H9NO/c1-12(11-26)25-18(27)14-2-7-17-13(10-14)8-9-24-19(17)28-16-5-3-15(4-6-16)20(21,22)23;18-17(19,20)12-2-4-13(5-3-12)24-15-14-6-1-11(16(22)23)9-10(14)7-8-21-15;1-3(4)2-5/h2-10,12,26H,11H2,1H3,(H,25,27);1-9H,(H,22,23);3,5H,2,4H2,1H3/t12-;;3-/m1.1/s1.
What are the key properties of (2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid?
(2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid has a molecular weight of 798.74 g/mol, XLogP of 8.23, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-aminopropan-1-ol;N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 158931352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).