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

C22H23F4N3O — CID 10216511

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(F)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C22H23F4N3O/c1-14(2)12-19(21(30)28-11-10-27)29-20(22(24,25)26)16-8-6-15(7-9-16)17-4-3-5-18(23)13-17/h3-9,13-14,19-20,29H,11-12H2,1-2H3,(H,28,30)/t19-,20-/m0/s1
InChIKeyCIUWURDWXWNZCC-PMACEKPBSA-N
MW421.44 g/mol
LogP4.74
Rot. Bonds8

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 10216511) has the molecular formula C22H23F4N3O and a molecular weight of 421.44 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide
PubChem CID10216511
Molecular FormulaC22H23F4N3O
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(F)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C22H23F4N3O/c1-14(2)12-19(21(30)28-11-10-27)29-20(22(24,25)26)16-8-6-15(7-9-16)17-4-3-5-18(23)13-17/h3-9,13-14,19-20,29H,11-12H2,1-2H3,(H,28,30)/t19-,20-/m0/s1
InChIKeyCIUWURDWXWNZCC-PMACEKPBSA-N
XLogP4.74
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.74
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)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide (CID 10216511) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(F)c2)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-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is CIUWURDWXWNZCC-PMACEKPBSA-N. The full InChI is InChI=1S/C22H23F4N3O/c1-14(2)12-19(21(30)28-11-10-27)29-20(22(24,25)26)16-8-6-15(7-9-16)17-4-3-5-18(23)13-17/h3-9,13-14,19-20,29H,11-12H2,1-2H3,(H,28,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 421.44 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-(3-fluorophenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 10216511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).