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

C23H23F3N4O — CID 10127183

IUPAC(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C23H23F3N4O/c1-15(2)13-20(22(31)29-12-11-27)30-21(23(24,25)26)19-9-7-18(8-10-19)17-5-3-16(14-28)4-6-17/h3-10,15,20-21,30H,12-13H2,1-2H3,(H,29,31)/t20-,21-/m0/s1
InChIKeyHDTFLVIWSNGBAC-SFTDATJTSA-N
MW428.46 g/mol
LogP4.47
Rot. Bonds8

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

(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide (PubChem CID 10127183) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
PubChem CID10127183
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C23H23F3N4O/c1-15(2)13-20(22(31)29-12-11-27)30-21(23(24,25)26)19-9-7-18(8-10-19)17-5-3-16(14-28)4-6-17/h3-10,15,20-21,30H,12-13H2,1-2H3,(H,29,31)/t20-,21-/m0/s1
InChIKeyHDTFLVIWSNGBAC-SFTDATJTSA-N
XLogP4.47
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
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)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide (CID 10127183) is (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide?
The InChIKey is HDTFLVIWSNGBAC-SFTDATJTSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-15(2)13-20(22(31)29-12-11-27)30-21(23(24,25)26)19-9-7-18(8-10-19)17-5-3-16(14-28)4-6-17/h3-10,15,20-21,30H,12-13H2,1-2H3,(H,29,31)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide?
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide has a molecular weight of 428.46 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10127183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).