(2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

C25H25BrF3N3O5 — CID 117073459

IUPAC(2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H](O)COc1ccc(Br)cc1)N1CCC(Nc2ccc3cnccc3c2)CC1
InChIInChI=1S/C23H24BrN3O3.C2HF3O2/c24-18-2-5-21(6-3-18)30-15-22(28)23(29)27-11-8-19(9-12-27)26-20-4-1-17-14-25-10-7-16(17)13-20;3-2(4,5)1(6)7/h1-7,10,13-14,19,22,26,28H,8-9,11-12,15H2;(H,6,7)/t22-;/m1./s1
InChIKeyJVYYVOPWZOALQF-VZYDHVRKSA-N
MW584.39 g/mol
LogP4.47
Rot. Bonds6

About (2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

(2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 117073459) has the molecular formula C25H25BrF3N3O5 and a molecular weight of 584.39 g/mol. Its IUPAC name is (2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID117073459
Molecular FormulaC25H25BrF3N3O5
Molecular Weight584.39 g/mol
Exact Mass583.09
IUPAC Name(2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H](O)COc1ccc(Br)cc1)N1CCC(Nc2ccc3cnccc3c2)CC1
InChIInChI=1S/C23H24BrN3O3.C2HF3O2/c24-18-2-5-21(6-3-18)30-15-22(28)23(29)27-11-8-19(9-12-27)26-20-4-1-17-14-25-10-7-16(17)13-20;3-2(4,5)1(6)7/h1-7,10,13-14,19,22,26,28H,8-9,11-12,15H2;(H,6,7)/t22-;/m1./s1
InChIKeyJVYYVOPWZOALQF-VZYDHVRKSA-N
XLogP4.47
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.39
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 117073459) is (2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H](O)COc1ccc(Br)cc1)N1CCC(Nc2ccc3cnccc3c2)CC1.
What is the InChIKey of (2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is JVYYVOPWZOALQF-VZYDHVRKSA-N. The full InChI is InChI=1S/C23H24BrN3O3.C2HF3O2/c24-18-2-5-21(6-3-18)30-15-22(28)23(29)27-11-8-19(9-12-27)26-20-4-1-17-14-25-10-7-16(17)13-20;3-2(4,5)1(6)7/h1-7,10,13-14,19,22,26,28H,8-9,11-12,15H2;(H,6,7)/t22-;/m1./s1.
What are the key properties of (2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
(2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 584.39 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).