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

C22H24F3N3O2 — CID 23648304

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Oc2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C22H24F3N3O2/c1-15(2)14-19(21(29)27-13-12-26)28-20(22(23,24)25)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-11,15,19-20,28H,13-14H2,1-2H3,(H,27,29)/t19-,20-/m0/s1
InChIKeyWLPUAATZDJXQRR-PMACEKPBSA-N
MW419.45 g/mol
LogP4.73
Rot. Bonds9

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]amino]pentanamide (PubChem CID 23648304) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]amino]pentanamide
PubChem CID23648304
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Oc2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C22H24F3N3O2/c1-15(2)14-19(21(29)27-13-12-26)28-20(22(23,24)25)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-11,15,19-20,28H,13-14H2,1-2H3,(H,27,29)/t19-,20-/m0/s1
InChIKeyWLPUAATZDJXQRR-PMACEKPBSA-N
XLogP4.73
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.73
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-phenoxyphenyl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]amino]pentanamide (CID 23648304) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(Oc2ccccc2)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-phenoxyphenyl)ethyl]amino]pentanamide?
The InChIKey is WLPUAATZDJXQRR-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-15(2)14-19(21(29)27-13-12-26)28-20(22(23,24)25)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-11,15,19-20,28H,13-14H2,1-2H3,(H,27,29)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]amino]pentanamide has a molecular weight of 419.45 g/mol, XLogP of 4.73, 9 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-phenoxyphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 23648304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).