boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride

C41H52BClF6N12O3-2 — CID 159700618

IUPACboranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride
SMILESCCN(C(=O)c1ccccc1-n1nccn1)[C@@H](C)CCc1ncc(C(F)(F)F)cn1.CCN[C@@H](C)CCc1ncc(C(F)(F)F)cn1.Cl.O=C(O)c1ccccc1-n1nccn1.[BH4-].[CH3-]
InChIInChI=1S/C20H21F3N6O.C11H16F3N3.C9H7N3O2.CH3.BH4.ClH/c1-3-28(14(2)8-9-18-24-12-15(13-25-18)20(21,22)23)19(30)16-6-4-5-7-17(16)29-26-10-11-27-29;1-3-15-8(2)4-5-10-16-6-9(7-17-10)11(12,13)14;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12;;;/h4-7,10-14H,3,8-9H2,1-2H3;6-8,15H,3-5H2,1-2H3;1-6H,(H,13,14);1H3;1H4;1H/q;;;2*-1;/t14-;8-;;;;/m00..../s1
InChIKeyHGYXDPPHDMUTKB-YFDZUJDBSA-N
MW921.20 g/mol
LogP6.37
Rot. Bonds14

About boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride

boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride (PubChem CID 159700618) has the molecular formula C41H52BClF6N12O3-2 and a molecular weight of 921.20 g/mol. Its IUPAC name is boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride.

Molecular Properties

Compound Nameboranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride
PubChem CID159700618
Molecular FormulaC41H52BClF6N12O3-2
Molecular Weight921.20 g/mol
Exact Mass920.40
IUPAC Nameboranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride
SMILESCCN(C(=O)c1ccccc1-n1nccn1)[C@@H](C)CCc1ncc(C(F)(F)F)cn1.CCN[C@@H](C)CCc1ncc(C(F)(F)F)cn1.Cl.O=C(O)c1ccccc1-n1nccn1.[BH4-].[CH3-]
InChIInChI=1S/C20H21F3N6O.C11H16F3N3.C9H7N3O2.CH3.BH4.ClH/c1-3-28(14(2)8-9-18-24-12-15(13-25-18)20(21,22)23)19(30)16-6-4-5-7-17(16)29-26-10-11-27-29;1-3-15-8(2)4-5-10-16-6-9(7-17-10)11(12,13)14;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12;;;/h4-7,10-14H,3,8-9H2,1-2H3;6-8,15H,3-5H2,1-2H3;1-6H,(H,13,14);1H3;1H4;1H/q;;;2*-1;/t14-;8-;;;;/m00..../s1
InChIKeyHGYXDPPHDMUTKB-YFDZUJDBSA-N
XLogP6.37
TPSA182.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.20
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride?
The IUPAC name of boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride (CID 159700618) is boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride.
What is the SMILES notation for boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride?
The canonical SMILES for boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride is CCN(C(=O)c1ccccc1-n1nccn1)[C@@H](C)CCc1ncc(C(F)(F)F)cn1.CCN[C@@H](C)CCc1ncc(C(F)(F)F)cn1.Cl.O=C(O)c1ccccc1-n1nccn1.[BH4-].[CH3-].
What is the InChIKey of boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride?
The InChIKey is HGYXDPPHDMUTKB-YFDZUJDBSA-N. The full InChI is InChI=1S/C20H21F3N6O.C11H16F3N3.C9H7N3O2.CH3.BH4.ClH/c1-3-28(14(2)8-9-18-24-12-15(13-25-18)20(21,22)23)19(30)16-6-4-5-7-17(16)29-26-10-11-27-29;1-3-15-8(2)4-5-10-16-6-9(7-17-10)11(12,13)14;13-9(14)7-3-1-2-4-8(7)12-10-5-6-11-12;;;/h4-7,10-14H,3,8-9H2,1-2H3;6-8,15H,3-5H2,1-2H3;1-6H,(H,13,14);1H3;1H4;1H/q;;;2*-1;/t14-;8-;;;;/m00..../s1.
What are the key properties of boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride?
boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride has a molecular weight of 921.20 g/mol, XLogP of 6.37, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for boranuide;carbanide;N-ethyl-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;2-(triazol-2-yl)benzoic acid;hydrochloride is sourced from PubChem (CID 159700618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).