[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C29H35ClF3N3O4 — CID 69459881

IUPAC[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESC[C@H](Cc1c[nH]c2c(C(=O)N3[C@H](C)CCC[C@@H]3C)cccc12)NC[C@H](O)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34ClN3O2.C2HF3O2/c1-17(29-16-25(32)20-9-5-10-22(28)14-20)13-21-15-30-26-23(21)11-6-12-24(26)27(33)31-18(2)7-4-8-19(31)3;3-2(4,5)1(6)7/h5-6,9-12,14-15,17-19,25,29-30,32H,4,7-8,13,16H2,1-3H3;(H,6,7)/t17-,18-,19+,25+;/m1./s1
InChIKeyZEQUQSJURRNUST-SALSKJIPSA-N
MW582.06 g/mol
LogP6.11
Rot. Bonds7

About [3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 69459881) has the molecular formula C29H35ClF3N3O4 and a molecular weight of 582.06 g/mol. Its IUPAC name is [3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID69459881
Molecular FormulaC29H35ClF3N3O4
Molecular Weight582.06 g/mol
Exact Mass581.23
IUPAC Name[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESC[C@H](Cc1c[nH]c2c(C(=O)N3[C@H](C)CCC[C@@H]3C)cccc12)NC[C@H](O)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34ClN3O2.C2HF3O2/c1-17(29-16-25(32)20-9-5-10-22(28)14-20)13-21-15-30-26-23(21)11-6-12-24(26)27(33)31-18(2)7-4-8-19(31)3;3-2(4,5)1(6)7/h5-6,9-12,14-15,17-19,25,29-30,32H,4,7-8,13,16H2,1-3H3;(H,6,7)/t17-,18-,19+,25+;/m1./s1
InChIKeyZEQUQSJURRNUST-SALSKJIPSA-N
XLogP6.11
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.06
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 69459881) is [3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is C[C@H](Cc1c[nH]c2c(C(=O)N3[C@H](C)CCC[C@@H]3C)cccc12)NC[C@H](O)c1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZEQUQSJURRNUST-SALSKJIPSA-N. The full InChI is InChI=1S/C27H34ClN3O2.C2HF3O2/c1-17(29-16-25(32)20-9-5-10-22(28)14-20)13-21-15-30-26-23(21)11-6-12-24(26)27(33)31-18(2)7-4-8-19(31)3;3-2(4,5)1(6)7/h5-6,9-12,14-15,17-19,25,29-30,32H,4,7-8,13,16H2,1-3H3;(H,6,7)/t17-,18-,19+,25+;/m1./s1.
What are the key properties of [3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 582.06 g/mol, XLogP of 6.11, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69459881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).