boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride

C44H60BClF6N12O3-2 — CID 162173563

IUPACboranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride
SMILESC.CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)CCc1ncc(C(F)(F)F)cn1.CCN[C@@H](C)CCc1ncc(C(F)(F)F)cn1.Cc1ccc(-n2nccn2)c(C(=O)O)c1.Cl.[BH4-].[CH3-]
InChIInChI=1S/C21H23F3N6O.C11H16F3N3.C10H9N3O2.CH4.CH3.BH4.ClH/c1-4-29(15(3)6-8-19-25-12-16(13-26-19)21(22,23)24)20(31)17-11-14(2)5-7-18(17)30-27-9-10-28-30;1-3-15-8(2)4-5-10-16-6-9(7-17-10)11(12,13)14;1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13;;;;/h5,7,9-13,15H,4,6,8H2,1-3H3;6-8,15H,3-5H2,1-2H3;2-6H,1H3,(H,14,15);1H4;1H3;1H4;1H/q;;;;2*-1;/t15-;8-;;;;;/m00...../s1
InChIKeyMGXUEPYJPOBDQU-SRPXCOMCSA-N
MW965.30 g/mol
LogP7.62
Rot. Bonds14

About boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride

boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride (PubChem CID 162173563) has the molecular formula C44H60BClF6N12O3-2 and a molecular weight of 965.30 g/mol. Its IUPAC name is boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride.

Molecular Properties

Compound Nameboranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride
PubChem CID162173563
Molecular FormulaC44H60BClF6N12O3-2
Molecular Weight965.30 g/mol
Exact Mass964.46
IUPAC Nameboranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride
SMILESC.CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)CCc1ncc(C(F)(F)F)cn1.CCN[C@@H](C)CCc1ncc(C(F)(F)F)cn1.Cc1ccc(-n2nccn2)c(C(=O)O)c1.Cl.[BH4-].[CH3-]
InChIInChI=1S/C21H23F3N6O.C11H16F3N3.C10H9N3O2.CH4.CH3.BH4.ClH/c1-4-29(15(3)6-8-19-25-12-16(13-26-19)21(22,23)24)20(31)17-11-14(2)5-7-18(17)30-27-9-10-28-30;1-3-15-8(2)4-5-10-16-6-9(7-17-10)11(12,13)14;1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13;;;;/h5,7,9-13,15H,4,6,8H2,1-3H3;6-8,15H,3-5H2,1-2H3;2-6H,1H3,(H,14,15);1H4;1H3;1H4;1H/q;;;;2*-1;/t15-;8-;;;;;/m00...../s1
InChIKeyMGXUEPYJPOBDQU-SRPXCOMCSA-N
XLogP7.62
TPSA182.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.30
LogP ≤ 57.62
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'}

Analyze boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride?
The IUPAC name of boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride (CID 162173563) is boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride.
What is the SMILES notation for boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride?
The canonical SMILES for boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride is C.CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)CCc1ncc(C(F)(F)F)cn1.CCN[C@@H](C)CCc1ncc(C(F)(F)F)cn1.Cc1ccc(-n2nccn2)c(C(=O)O)c1.Cl.[BH4-].[CH3-].
What is the InChIKey of boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride?
The InChIKey is MGXUEPYJPOBDQU-SRPXCOMCSA-N. The full InChI is InChI=1S/C21H23F3N6O.C11H16F3N3.C10H9N3O2.CH4.CH3.BH4.ClH/c1-4-29(15(3)6-8-19-25-12-16(13-26-19)21(22,23)24)20(31)17-11-14(2)5-7-18(17)30-27-9-10-28-30;1-3-15-8(2)4-5-10-16-6-9(7-17-10)11(12,13)14;1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13;;;;/h5,7,9-13,15H,4,6,8H2,1-3H3;6-8,15H,3-5H2,1-2H3;2-6H,1H3,(H,14,15);1H4;1H3;1H4;1H/q;;;;2*-1;/t15-;8-;;;;;/m00...../s1.
What are the key properties of boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride?
boranuide;carbanide;N-ethyl-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride has a molecular weight of 965.30 g/mol, XLogP of 7.62, 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-5-methyl-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;methane;5-methyl-2-(triazol-2-yl)benzoic acid;hydrochloride is sourced from PubChem (CID 162173563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).