boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride

C45H54BClF8N12O3-2 — CID 160747769

IUPACboranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride
SMILESC[C@@H](CCc1ncc(C(F)(F)F)cn1)N(CC1CC1)C(=O)c1cccc(F)c1-n1nccn1.C[C@@H](CCc1ncc(C(F)(F)F)cn1)NCC1CC1.Cl.O=C(O)c1cccc(F)c1-n1nccn1.[BH4-].[CH3-]
InChIInChI=1S/C22H22F4N6O.C13H18F3N3.C9H6FN3O2.CH3.BH4.ClH/c1-14(5-8-19-27-11-16(12-28-19)22(24,25)26)31(13-15-6-7-15)21(33)17-3-2-4-18(23)20(17)32-29-9-10-30-32;1-9(17-6-10-3-4-10)2-5-12-18-7-11(8-19-12)13(14,15)16;10-7-3-1-2-6(9(14)15)8(7)13-11-4-5-12-13;;;/h2-4,9-12,14-15H,5-8,13H2,1H3;7-10,17H,2-6H2,1H3;1-5H,(H,14,15);1H3;1H4;1H/q;;;2*-1;/t14-;9-;;;;/m00..../s1
InChIKeyPEJZCPMLENBLCL-GSBZKIIWSA-N
MW1009.26 g/mol
LogP7.43
Rot. Bonds16

About boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride

boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride (PubChem CID 160747769) has the molecular formula C45H54BClF8N12O3-2 and a molecular weight of 1009.26 g/mol. Its IUPAC name is boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride.

Molecular Properties

Compound Nameboranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride
PubChem CID160747769
Molecular FormulaC45H54BClF8N12O3-2
Molecular Weight1009.26 g/mol
Exact Mass1008.41
IUPAC Nameboranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride
SMILESC[C@@H](CCc1ncc(C(F)(F)F)cn1)N(CC1CC1)C(=O)c1cccc(F)c1-n1nccn1.C[C@@H](CCc1ncc(C(F)(F)F)cn1)NCC1CC1.Cl.O=C(O)c1cccc(F)c1-n1nccn1.[BH4-].[CH3-]
InChIInChI=1S/C22H22F4N6O.C13H18F3N3.C9H6FN3O2.CH3.BH4.ClH/c1-14(5-8-19-27-11-16(12-28-19)22(24,25)26)31(13-15-6-7-15)21(33)17-3-2-4-18(23)20(17)32-29-9-10-30-32;1-9(17-6-10-3-4-10)2-5-12-18-7-11(8-19-12)13(14,15)16;10-7-3-1-2-6(9(14)15)8(7)13-11-4-5-12-13;;;/h2-4,9-12,14-15H,5-8,13H2,1H3;7-10,17H,2-6H2,1H3;1-5H,(H,14,15);1H3;1H4;1H/q;;;2*-1;/t14-;9-;;;;/m00..../s1
InChIKeyPEJZCPMLENBLCL-GSBZKIIWSA-N
XLogP7.43
TPSA182.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.26
LogP ≤ 57.43
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-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-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-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride?
The IUPAC name of boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride (CID 160747769) is boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride.
What is the SMILES notation for boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride?
The canonical SMILES for boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride is C[C@@H](CCc1ncc(C(F)(F)F)cn1)N(CC1CC1)C(=O)c1cccc(F)c1-n1nccn1.C[C@@H](CCc1ncc(C(F)(F)F)cn1)NCC1CC1.Cl.O=C(O)c1cccc(F)c1-n1nccn1.[BH4-].[CH3-].
What is the InChIKey of boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride?
The InChIKey is PEJZCPMLENBLCL-GSBZKIIWSA-N. The full InChI is InChI=1S/C22H22F4N6O.C13H18F3N3.C9H6FN3O2.CH3.BH4.ClH/c1-14(5-8-19-27-11-16(12-28-19)22(24,25)26)31(13-15-6-7-15)21(33)17-3-2-4-18(23)20(17)32-29-9-10-30-32;1-9(17-6-10-3-4-10)2-5-12-18-7-11(8-19-12)13(14,15)16;10-7-3-1-2-6(9(14)15)8(7)13-11-4-5-12-13;;;/h2-4,9-12,14-15H,5-8,13H2,1H3;7-10,17H,2-6H2,1H3;1-5H,(H,14,15);1H3;1H4;1H/q;;;2*-1;/t14-;9-;;;;/m00..../s1.
What are the key properties of boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride?
boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride has a molecular weight of 1009.26 g/mol, XLogP of 7.43, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for boranuide;carbanide;N-(cyclopropylmethyl)-3-fluoro-2-(triazol-2-yl)-N-[(2S)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-yl]benzamide;(2S)-N-(cyclopropylmethyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine;3-fluoro-2-(triazol-2-yl)benzoic acid;hydrochloride is sourced from PubChem (CID 160747769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).