(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide

C18H22F3N3O — CID 67298247

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C18H22F3N3O/c1-12(2)10-14(16(25)24-17(11-22)8-9-17)23-15(18(19,20)21)13-6-4-3-5-7-13/h3-7,12,14-15,23H,8-10H2,1-2H3,(H,24,25)/t14-,15-/m0/s1
InChIKeyUXYWRPKODJHGIP-GJZGRUSLSA-N
MW353.39 g/mol
LogP3.47
Rot. Bonds7

About (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide (PubChem CID 67298247) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide
PubChem CID67298247
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C18H22F3N3O/c1-12(2)10-14(16(25)24-17(11-22)8-9-17)23-15(18(19,20)21)13-6-4-3-5-7-13/h3-7,12,14-15,23H,8-10H2,1-2H3,(H,24,25)/t14-,15-/m0/s1
InChIKeyUXYWRPKODJHGIP-GJZGRUSLSA-N
XLogP3.47
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide (CID 67298247) is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide?
The InChIKey is UXYWRPKODJHGIP-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-12(2)10-14(16(25)24-17(11-22)8-9-17)23-15(18(19,20)21)13-6-4-3-5-7-13/h3-7,12,14-15,23H,8-10H2,1-2H3,(H,24,25)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide has a molecular weight of 353.39 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide is sourced from PubChem (CID 67298247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).