1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid

C29H36ClF3N4O5 — CID 170308654

IUPAC1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCc1cc(C2CCC(N3C[C@H](CN4C(=O)CCC4=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35ClN4O3.C2HF3O2/c1-18-13-25(29-30(18)2)20-5-9-22(10-6-20)31-15-24(16-32-26(33)11-12-27(32)34)35-17-23(31)14-19-3-7-21(28)8-4-19;3-2(4,5)1(6)7/h3-4,7-8,13,20,22-24H,5-6,9-12,14-17H2,1-2H3;(H,6,7)/t20?,22?,23-,24+;/m0./s1
InChIKeyDGEWRRLKODAFCB-DGEDSRRFSA-N
MW613.08 g/mol
LogP4.50
Rot. Bonds6

About 1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid

1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 170308654) has the molecular formula C29H36ClF3N4O5 and a molecular weight of 613.08 g/mol. Its IUPAC name is 1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID170308654
Molecular FormulaC29H36ClF3N4O5
Molecular Weight613.08 g/mol
Exact Mass612.23
IUPAC Name1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCc1cc(C2CCC(N3C[C@H](CN4C(=O)CCC4=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35ClN4O3.C2HF3O2/c1-18-13-25(29-30(18)2)20-5-9-22(10-6-20)31-15-24(16-32-26(33)11-12-27(32)34)35-17-23(31)14-19-3-7-21(28)8-4-19;3-2(4,5)1(6)7/h3-4,7-8,13,20,22-24H,5-6,9-12,14-17H2,1-2H3;(H,6,7)/t20?,22?,23-,24+;/m0./s1
InChIKeyDGEWRRLKODAFCB-DGEDSRRFSA-N
XLogP4.50
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.08
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid (CID 170308654) is 1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid is Cc1cc(C2CCC(N3C[C@H](CN4C(=O)CCC4=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is DGEWRRLKODAFCB-DGEDSRRFSA-N. The full InChI is InChI=1S/C27H35ClN4O3.C2HF3O2/c1-18-13-25(29-30(18)2)20-5-9-22(10-6-20)31-15-24(16-32-26(33)11-12-27(32)34)35-17-23(31)14-19-3-7-21(28)8-4-19;3-2(4,5)1(6)7/h3-4,7-8,13,20,22-24H,5-6,9-12,14-17H2,1-2H3;(H,6,7)/t20?,22?,23-,24+;/m0./s1.
What are the key properties of 1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?
1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 613.08 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170308654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).