(4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid

C27H27ClF3N4O4+ — CID 178148535

IUPAC(4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid
SMILESCc1ccc(C2=[N+](C/C(N)=C3\CCC(C(=O)O)C\C3=N/c3cccc(Cl)c3)C(=O)N2C[C@H](O)C(F)(F)F)cc1
InChIInChI=1S/C27H26ClF3N4O4/c1-15-5-7-16(8-6-15)24-34(26(39)35(24)14-23(36)27(29,30)31)13-21(32)20-10-9-17(25(37)38)11-22(20)33-19-4-2-3-18(28)12-19/h2-8,12,17,23,36H,9-11,13-14H2,1H3,(H2-,32,33,37,38)/p+1/t17?,23-/m0/s1
InChIKeyMGRXORWZQIVUQD-VXLWULRPSA-O
MW563.98 g/mol
LogP4.64
Rot. Bonds7

About (4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid

(4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid (PubChem CID 178148535) has the molecular formula C27H27ClF3N4O4+ and a molecular weight of 563.98 g/mol. Its IUPAC name is (4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid
PubChem CID178148535
Molecular FormulaC27H27ClF3N4O4+
Molecular Weight563.98 g/mol
Exact Mass563.17
IUPAC Name(4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid
SMILESCc1ccc(C2=[N+](C/C(N)=C3\CCC(C(=O)O)C\C3=N/c3cccc(Cl)c3)C(=O)N2C[C@H](O)C(F)(F)F)cc1
InChIInChI=1S/C27H26ClF3N4O4/c1-15-5-7-16(8-6-15)24-34(26(39)35(24)14-23(36)27(29,30)31)13-21(32)20-10-9-17(25(37)38)11-22(20)33-19-4-2-3-18(28)12-19/h2-8,12,17,23,36H,9-11,13-14H2,1H3,(H2-,32,33,37,38)/p+1/t17?,23-/m0/s1
InChIKeyMGRXORWZQIVUQD-VXLWULRPSA-O
XLogP4.64
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.98
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid?
The IUPAC name of (4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid (CID 178148535) is (4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid.
What is the SMILES notation for (4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid?
The canonical SMILES for (4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid is Cc1ccc(C2=[N+](C/C(N)=C3\CCC(C(=O)O)C\C3=N/c3cccc(Cl)c3)C(=O)N2C[C@H](O)C(F)(F)F)cc1.
What is the InChIKey of (4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid?
The InChIKey is MGRXORWZQIVUQD-VXLWULRPSA-O. The full InChI is InChI=1S/C27H26ClF3N4O4/c1-15-5-7-16(8-6-15)24-34(26(39)35(24)14-23(36)27(29,30)31)13-21(32)20-10-9-17(25(37)38)11-22(20)33-19-4-2-3-18(28)12-19/h2-8,12,17,23,36H,9-11,13-14H2,1H3,(H2-,32,33,37,38)/p+1/t17?,23-/m0/s1.
What are the key properties of (4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid?
(4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid has a molecular weight of 563.98 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1-amino-2-[2-(4-methylphenyl)-4-oxo-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3-diazet-1-ium-1-yl]ethylidene]-3-(3-chlorophenyl)iminocyclohexane-1-carboxylic acid is sourced from PubChem (CID 178148535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).