cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide

C25H26ClCsF3N3O2 — CID 163267053

IUPACcesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccccc23)CC1.[CH3-].[Cs+]
InChIInChI=1S/C24H23ClF3N3O2.CH3.Cs/c1-33-21-11-6-14(25)12-18(21)23(32)30-16-9-7-15(8-10-16)29-20-13-22(24(26,27)28)31-19-5-3-2-4-17(19)20;;/h2-6,11-13,15-16H,7-10H2,1H3,(H,29,31)(H,30,32);1H3;/q;-1;+1
InChIKeyHIOKINNXVLIVND-UHFFFAOYSA-N
MW625.85 g/mol
LogP3.52
Rot. Bonds5

About cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide

cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide (PubChem CID 163267053) has the molecular formula C25H26ClCsF3N3O2 and a molecular weight of 625.85 g/mol. Its IUPAC name is cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Namecesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
PubChem CID163267053
Molecular FormulaC25H26ClCsF3N3O2
Molecular Weight625.85 g/mol
Exact Mass625.07
IUPAC Namecesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccccc23)CC1.[CH3-].[Cs+]
InChIInChI=1S/C24H23ClF3N3O2.CH3.Cs/c1-33-21-11-6-14(25)12-18(21)23(32)30-16-9-7-15(8-10-16)29-20-13-22(24(26,27)28)31-19-5-3-2-4-17(19)20;;/h2-6,11-13,15-16H,7-10H2,1H3,(H,29,31)(H,30,32);1H3;/q;-1;+1
InChIKeyHIOKINNXVLIVND-UHFFFAOYSA-N
XLogP3.52
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.85
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide?
The IUPAC name of cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide (CID 163267053) is cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide is COc1ccc(Cl)cc1C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccccc23)CC1.[CH3-].[Cs+].
What is the InChIKey of cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide?
The InChIKey is HIOKINNXVLIVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O2.CH3.Cs/c1-33-21-11-6-14(25)12-18(21)23(32)30-16-9-7-15(8-10-16)29-20-13-22(24(26,27)28)31-19-5-3-2-4-17(19)20;;/h2-6,11-13,15-16H,7-10H2,1H3,(H,29,31)(H,30,32);1H3;/q;-1;+1.
What are the key properties of cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide?
cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide has a molecular weight of 625.85 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;carbanide;5-chloro-2-methoxy-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 163267053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).