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

C16H20F3N3O — CID 23648299

IUPAC(2S)-N-(cyanomethyl)-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)NCC#N
InChIInChI=1S/C16H20F3N3O/c1-11(2)10-13(15(23)21-9-8-20)22-14(16(17,18)19)12-6-4-3-5-7-12/h3-7,11,13-14,22H,9-10H2,1-2H3,(H,21,23)/t13-,14-/m0/s1
InChIKeyRPWHXFWFWHAXEI-KBPBESRZSA-N
MW327.35 g/mol
LogP2.93
Rot. Bonds7

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide (PubChem CID 23648299) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide
PubChem CID23648299
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name(2S)-N-(cyanomethyl)-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)NCC#N
InChIInChI=1S/C16H20F3N3O/c1-11(2)10-13(15(23)21-9-8-20)22-14(16(17,18)19)12-6-4-3-5-7-12/h3-7,11,13-14,22H,9-10H2,1-2H3,(H,21,23)/t13-,14-/m0/s1
InChIKeyRPWHXFWFWHAXEI-KBPBESRZSA-N
XLogP2.93
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.93
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-phenylethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide (CID 23648299) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-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)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide?
The InChIKey is RPWHXFWFWHAXEI-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-11(2)10-13(15(23)21-9-8-20)22-14(16(17,18)19)12-6-4-3-5-7-12/h3-7,11,13-14,22H,9-10H2,1-2H3,(H,21,23)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanamide has a molecular weight of 327.35 g/mol, XLogP of 2.93, 7 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-phenylethyl]amino]pentanamide is sourced from PubChem (CID 23648299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).