2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide

C20H24F3N5O — CID 130374008

IUPAC2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide
SMILES[H]/N=C(\[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N)n1cc(C(F)(F)F)cc/c1=N\[H]
InChIInChI=1S/C20H24F3N5O/c1-19(2,26)18(29)27-15(10-8-13-6-4-3-5-7-13)17(25)28-12-14(20(21,22)23)9-11-16(28)24/h3-7,9,11-12,15,24-25H,8,10,26H2,1-2H3,(H,27,29)/b24-16+,25-17+/t15-/m1/s1
InChIKeyXDWWZQSOKUUZBC-HHMJYDKESA-N
MW407.44 g/mol
LogP2.67
Rot. Bonds6

About 2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide (PubChem CID 130374008) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide
PubChem CID130374008
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide
SMILES[H]/N=C(\[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N)n1cc(C(F)(F)F)cc/c1=N\[H]
InChIInChI=1S/C20H24F3N5O/c1-19(2,26)18(29)27-15(10-8-13-6-4-3-5-7-13)17(25)28-12-14(20(21,22)23)9-11-16(28)24/h3-7,9,11-12,15,24-25H,8,10,26H2,1-2H3,(H,27,29)/b24-16+,25-17+/t15-/m1/s1
InChIKeyXDWWZQSOKUUZBC-HHMJYDKESA-N
XLogP2.67
TPSA107.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide (CID 130374008) is 2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide is [H]/N=C(\[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N)n1cc(C(F)(F)F)cc/c1=N\[H].
What is the InChIKey of 2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide?
The InChIKey is XDWWZQSOKUUZBC-HHMJYDKESA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-19(2,26)18(29)27-15(10-8-13-6-4-3-5-7-13)17(25)28-12-14(20(21,22)23)9-11-16(28)24/h3-7,9,11-12,15,24-25H,8,10,26H2,1-2H3,(H,27,29)/b24-16+,25-17+/t15-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide?
2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide has a molecular weight of 407.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 130374008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).