(2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide

C23H24F3N5O — CID 23648307

IUPAC(2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2cccc3[nH]cnc23)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C23H24F3N5O/c1-14(2)12-19(22(32)28-11-10-27)31-21(23(24,25)26)16-8-6-15(7-9-16)17-4-3-5-18-20(17)30-13-29-18/h3-9,13-14,19,21,31H,11-12H2,1-2H3,(H,28,32)(H,29,30)/t19-,21-/m0/s1
InChIKeyZUKNHZTYEPUORP-FPOVZHCZSA-N
MW443.47 g/mol
LogP4.48
Rot. Bonds8

About (2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide

(2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 23648307) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID23648307
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name(2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2cccc3[nH]cnc23)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C23H24F3N5O/c1-14(2)12-19(22(32)28-11-10-27)31-21(23(24,25)26)16-8-6-15(7-9-16)17-4-3-5-18-20(17)30-13-29-18/h3-9,13-14,19,21,31H,11-12H2,1-2H3,(H,28,32)(H,29,30)/t19-,21-/m0/s1
InChIKeyZUKNHZTYEPUORP-FPOVZHCZSA-N
XLogP4.48
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide (CID 23648307) is (2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc3[nH]cnc23)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is ZUKNHZTYEPUORP-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-14(2)12-19(22(32)28-11-10-27)31-21(23(24,25)26)16-8-6-15(7-9-16)17-4-3-5-18-20(17)30-13-29-18/h3-9,13-14,19,21,31H,11-12H2,1-2H3,(H,28,32)(H,29,30)/t19-,21-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 443.47 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-[4-(1H-benzimidazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 23648307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).