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

C21H23F3N4O — CID 10194354

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C21H23F3N4O/c1-14(2)13-18(20(29)27-12-9-25)28-19(21(22,23)24)17-5-3-15(4-6-17)16-7-10-26-11-8-16/h3-8,10-11,14,18-19,28H,12-13H2,1-2H3,(H,27,29)/t18-,19-/m0/s1
InChIKeyMQVPDECTVKAJFG-OALUTQOASA-N
MW404.44 g/mol
LogP4.00
Rot. Bonds8

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide (PubChem CID 10194354) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide
PubChem CID10194354
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C21H23F3N4O/c1-14(2)13-18(20(29)27-12-9-25)28-19(21(22,23)24)17-5-3-15(4-6-17)16-7-10-26-11-8-16/h3-8,10-11,14,18-19,28H,12-13H2,1-2H3,(H,27,29)/t18-,19-/m0/s1
InChIKeyMQVPDECTVKAJFG-OALUTQOASA-N
XLogP4.00
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.00
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-pyridin-4-ylphenyl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide (CID 10194354) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccncc2)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-pyridin-4-ylphenyl)ethyl]amino]pentanamide?
The InChIKey is MQVPDECTVKAJFG-OALUTQOASA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-14(2)13-18(20(29)27-12-9-25)28-19(21(22,23)24)17-5-3-15(4-6-17)16-7-10-26-11-8-16/h3-8,10-11,14,18-19,28H,12-13H2,1-2H3,(H,27,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide has a molecular weight of 404.44 g/mol, XLogP of 4.00, 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-pyridin-4-ylphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 10194354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).