(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide

C22H22Cl2F3N3O — CID 10174068

IUPAC(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C22H22Cl2F3N3O/c1-13(2)11-19(21(31)29-10-9-28)30-20(22(25,26)27)15-5-3-14(4-6-15)16-7-8-17(23)18(24)12-16/h3-8,12-13,19-20,30H,10-11H2,1-2H3,(H,29,31)/t19-,20-/m0/s1
InChIKeyJEIJHTHEVYXWQF-PMACEKPBSA-N
MW472.34 g/mol
LogP5.91
Rot. Bonds8

About (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide

(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide (PubChem CID 10174068) has the molecular formula C22H22Cl2F3N3O and a molecular weight of 472.34 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
PubChem CID10174068
Molecular FormulaC22H22Cl2F3N3O
Molecular Weight472.34 g/mol
Exact Mass471.11
IUPAC Name(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C22H22Cl2F3N3O/c1-13(2)11-19(21(31)29-10-9-28)30-20(22(25,26)27)15-5-3-14(4-6-15)16-7-8-17(23)18(24)12-16/h3-8,12-13,19-20,30H,10-11H2,1-2H3,(H,29,31)/t19-,20-/m0/s1
InChIKeyJEIJHTHEVYXWQF-PMACEKPBSA-N
XLogP5.91
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide (CID 10174068) is (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide?
The InChIKey is JEIJHTHEVYXWQF-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22Cl2F3N3O/c1-13(2)11-19(21(31)29-10-9-28)30-20(22(25,26)27)15-5-3-14(4-6-15)16-7-8-17(23)18(24)12-16/h3-8,12-13,19-20,30H,10-11H2,1-2H3,(H,29,31)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide?
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide has a molecular weight of 472.34 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10174068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).