(2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide

C14H17BrF3N3OS — CID 87345278

IUPAC(2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N(CC#N)C(c1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C14H17BrF3N3OS/c1-8(2)7-9(20)13(22)21(6-5-19)12(14(16,17)18)10-3-4-11(15)23-10/h3-4,8-9,12H,6-7,20H2,1-2H3/t9-,12?/m0/s1
InChIKeyOJLXUOLBAVHYNP-QHGLUPRGSA-N
MW412.28 g/mol
LogP3.84
Rot. Bonds6

About (2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide

(2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 87345278) has the molecular formula C14H17BrF3N3OS and a molecular weight of 412.28 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID87345278
Molecular FormulaC14H17BrF3N3OS
Molecular Weight412.28 g/mol
Exact Mass411.02
IUPAC Name(2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N(CC#N)C(c1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C14H17BrF3N3OS/c1-8(2)7-9(20)13(22)21(6-5-19)12(14(16,17)18)10-3-4-11(15)23-10/h3-4,8-9,12H,6-7,20H2,1-2H3/t9-,12?/m0/s1
InChIKeyOJLXUOLBAVHYNP-QHGLUPRGSA-N
XLogP3.84
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
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)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide (CID 87345278) is (2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N(CC#N)C(c1ccc(Br)s1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is OJLXUOLBAVHYNP-QHGLUPRGSA-N. The full InChI is InChI=1S/C14H17BrF3N3OS/c1-8(2)7-9(20)13(22)21(6-5-19)12(14(16,17)18)10-3-4-11(15)23-10/h3-4,8-9,12H,6-7,20H2,1-2H3/t9-,12?/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 412.28 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 87345278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).