boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride

C42H52BClF10N12O3-2 — CID 160546694

IUPACboranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride
SMILESC.CCN(C(=O)c1cc(F)cc(F)c1-n1nccn1)[C@@H](C)CCc1ncc(C(F)(F)F)cn1.CCN[C@@H](C)CCc1ncc(C(F)(F)F)cn1.Cl.O=C(O)c1cc(F)cc(F)c1-n1nccn1.[BH4-].[CH3-]
InChIInChI=1S/C20H19F5N6O.C11H16F3N3.C9H5F2N3O2.CH4.CH3.BH4.ClH/c1-3-30(12(2)4-5-17-26-10-13(11-27-17)20(23,24)25)19(32)15-8-14(21)9-16(22)18(15)31-28-6-7-29-31;1-3-15-8(2)4-5-10-16-6-9(7-17-10)11(12,13)14;10-5-3-6(9(15)16)8(7(11)4-5)14-12-1-2-13-14;;;;/h6-12H,3-5H2,1-2H3;6-8,15H,3-5H2,1-2H3;1-4H,(H,15,16);1H4;1H3;1H4;1H/q;;;;2*-1;/t12-;8-;;;;;/m00...../s1
InChIKeyRVHUJFMXJBMUCV-SROYJBJBSA-N
MW1009.20 g/mol
LogP7.56
Rot. Bonds14

About boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride

boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride (PubChem CID 160546694) has the molecular formula C42H52BClF10N12O3-2 and a molecular weight of 1009.20 g/mol. Its IUPAC name is boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride.

Molecular Properties

Compound Nameboranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride
PubChem CID160546694
Molecular FormulaC42H52BClF10N12O3-2
Molecular Weight1009.20 g/mol
Exact Mass1008.39
IUPAC Nameboranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride
SMILESC.CCN(C(=O)c1cc(F)cc(F)c1-n1nccn1)[C@@H](C)CCc1ncc(C(F)(F)F)cn1.CCN[C@@H](C)CCc1ncc(C(F)(F)F)cn1.Cl.O=C(O)c1cc(F)cc(F)c1-n1nccn1.[BH4-].[CH3-]
InChIInChI=1S/C20H19F5N6O.C11H16F3N3.C9H5F2N3O2.CH4.CH3.BH4.ClH/c1-3-30(12(2)4-5-17-26-10-13(11-27-17)20(23,24)25)19(32)15-8-14(21)9-16(22)18(15)31-28-6-7-29-31;1-3-15-8(2)4-5-10-16-6-9(7-17-10)11(12,13)14;10-5-3-6(9(15)16)8(7(11)4-5)14-12-1-2-13-14;;;;/h6-12H,3-5H2,1-2H3;6-8,15H,3-5H2,1-2H3;1-4H,(H,15,16);1H4;1H3;1H4;1H/q;;;;2*-1;/t12-;8-;;;;;/m00...../s1
InChIKeyRVHUJFMXJBMUCV-SROYJBJBSA-N
XLogP7.56
TPSA182.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.20
LogP ≤ 57.56
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;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride?
The IUPAC name of boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride (CID 160546694) is boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride.
What is the SMILES notation for boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride?
The canonical SMILES for boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride is C.CCN(C(=O)c1cc(F)cc(F)c1-n1nccn1)[C@@H](C)CCc1ncc(C(F)(F)F)cn1.CCN[C@@H](C)CCc1ncc(C(F)(F)F)cn1.Cl.O=C(O)c1cc(F)cc(F)c1-n1nccn1.[BH4-].[CH3-].
What is the InChIKey of boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride?
The InChIKey is RVHUJFMXJBMUCV-SROYJBJBSA-N. The full InChI is InChI=1S/C20H19F5N6O.C11H16F3N3.C9H5F2N3O2.CH4.CH3.BH4.ClH/c1-3-30(12(2)4-5-17-26-10-13(11-27-17)20(23,24)25)19(32)15-8-14(21)9-16(22)18(15)31-28-6-7-29-31;1-3-15-8(2)4-5-10-16-6-9(7-17-10)11(12,13)14;10-5-3-6(9(15)16)8(7(11)4-5)14-12-1-2-13-14;;;;/h6-12H,3-5H2,1-2H3;6-8,15H,3-5H2,1-2H3;1-4H,(H,15,16);1H4;1H3;1H4;1H/q;;;;2*-1;/t12-;8-;;;;;/m00...../s1.
What are the key properties of boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride?
boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride has a molecular weight of 1009.20 g/mol, XLogP of 7.56, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for boranuide;carbanide;3,5-difluoro-2-(triazol-2-yl)benzoic acid;N-ethyl-3,5-difluoro-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;hydrochloride is sourced from PubChem (CID 160546694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).