4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid

C27H30Cl2F3N3O4 — CID 44533871

IUPAC4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29Cl2N3O2.C2HF3O2/c1-24(2)12-16(13-25(3,4)30-24)28-23(31)14-6-7-17(22(10-14)32-5)21-9-15-8-18(26)19(27)11-20(15)29-21;3-2(4,5)1(6)7/h6-11,16,29-30H,12-13H2,1-5H3,(H,28,31);(H,6,7)
InChIKeyFIUSRLGDWQPDPY-UHFFFAOYSA-N
MW588.45 g/mol
LogP6.82
Rot. Bonds4

About 4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid

4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44533871) has the molecular formula C27H30Cl2F3N3O4 and a molecular weight of 588.45 g/mol. Its IUPAC name is 4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44533871
Molecular FormulaC27H30Cl2F3N3O4
Molecular Weight588.45 g/mol
Exact Mass587.16
IUPAC Name4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29Cl2N3O2.C2HF3O2/c1-24(2)12-16(13-25(3,4)30-24)28-23(31)14-6-7-17(22(10-14)32-5)21-9-15-8-18(26)19(27)11-20(15)29-21;3-2(4,5)1(6)7/h6-11,16,29-30H,12-13H2,1-5H3,(H,28,31);(H,6,7)
InChIKeyFIUSRLGDWQPDPY-UHFFFAOYSA-N
XLogP6.82
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.45
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid (CID 44533871) is 4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid is COc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1-c1cc2cc(Cl)c(Cl)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FIUSRLGDWQPDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O2.C2HF3O2/c1-24(2)12-16(13-25(3,4)30-24)28-23(31)14-6-7-17(22(10-14)32-5)21-9-15-8-18(26)19(27)11-20(15)29-21;3-2(4,5)1(6)7/h6-11,16,29-30H,12-13H2,1-5H3,(H,28,31);(H,6,7).
What are the key properties of 4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid?
4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.45 g/mol, XLogP of 6.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-1H-indol-2-yl)-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).