(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid

C22H32ClF3N4O5 — CID 71748114

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)[C@H](O)C(C)(C)C)[C@H](C(=O)NCc2cc(Cl)ccc2CN)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31ClN4O3.C2HF3O2/c1-20(2,3)17(26)19(28)25-8-7-24(4)12-16(25)18(27)23-11-14-9-15(21)6-5-13(14)10-22;3-2(4,5)1(6)7/h5-6,9,16-17,26H,7-8,10-12,22H2,1-4H3,(H,23,27);(H,6,7)/t16-,17-;/m0./s1
InChIKeyDBDZCBIKQYMAAM-QJHJCNPRSA-N
MW524.97 g/mol
LogP1.60
Rot. Bonds5

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 71748114) has the molecular formula C22H32ClF3N4O5 and a molecular weight of 524.97 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID71748114
Molecular FormulaC22H32ClF3N4O5
Molecular Weight524.97 g/mol
Exact Mass524.20
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)[C@H](O)C(C)(C)C)[C@H](C(=O)NCc2cc(Cl)ccc2CN)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31ClN4O3.C2HF3O2/c1-20(2,3)17(26)19(28)25-8-7-24(4)12-16(25)18(27)23-11-14-9-15(21)6-5-13(14)10-22;3-2(4,5)1(6)7/h5-6,9,16-17,26H,7-8,10-12,22H2,1-4H3,(H,23,27);(H,6,7)/t16-,17-;/m0./s1
InChIKeyDBDZCBIKQYMAAM-QJHJCNPRSA-N
XLogP1.60
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.97
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 71748114) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)[C@H](O)C(C)(C)C)[C@H](C(=O)NCc2cc(Cl)ccc2CN)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DBDZCBIKQYMAAM-QJHJCNPRSA-N. The full InChI is InChI=1S/C20H31ClN4O3.C2HF3O2/c1-20(2,3)17(26)19(28)25-8-7-24(4)12-16(25)18(27)23-11-14-9-15(21)6-5-13(14)10-22;3-2(4,5)1(6)7/h5-6,9,16-17,26H,7-8,10-12,22H2,1-4H3,(H,23,27);(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 524.97 g/mol, XLogP of 1.60, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-4-methylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71748114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).