(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide

C20H22F3N3OS — CID 10150891

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C20H22F3N3OS/c1-13(2)11-17(19(27)25-9-8-24)26-18(20(21,22)23)15-5-3-14(4-6-15)16-7-10-28-12-16/h3-7,10,12-13,17-18,26H,9,11H2,1-2H3,(H,25,27)/t17-,18-/m0/s1
InChIKeyGNPSTHRVAFKOMP-ROUUACIJSA-N
MW409.48 g/mol
LogP4.66
Rot. Bonds8

About (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide (PubChem CID 10150891) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide
PubChem CID10150891
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C20H22F3N3OS/c1-13(2)11-17(19(27)25-9-8-24)26-18(20(21,22)23)15-5-3-14(4-6-15)16-7-10-28-12-16/h3-7,10,12-13,17-18,26H,9,11H2,1-2H3,(H,25,27)/t17-,18-/m0/s1
InChIKeyGNPSTHRVAFKOMP-ROUUACIJSA-N
XLogP4.66
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.66
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)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide (CID 10150891) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide?
The InChIKey is GNPSTHRVAFKOMP-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-13(2)11-17(19(27)25-9-8-24)26-18(20(21,22)23)15-5-3-14(4-6-15)16-7-10-28-12-16/h3-7,10,12-13,17-18,26H,9,11H2,1-2H3,(H,25,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide has a molecular weight of 409.48 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 10150891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).