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

C14H17BrF3N3OS — CID 87388210

IUPAC(2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide
SMILESCC(C)C[C@H](NCC#N)C(=O)NC(c1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C14H17BrF3N3OS/c1-8(2)7-9(20-6-5-19)13(22)21-12(14(16,17)18)10-3-4-11(15)23-10/h3-4,8-9,12,20H,6-7H2,1-2H3,(H,21,22)/t9-,12?/m0/s1
InChIKeyZKZZKWGYSQOKRJ-QHGLUPRGSA-N
MW412.28 g/mol
LogP3.76
Rot. Bonds7

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

(2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide (PubChem CID 87388210) has the molecular formula C14H17BrF3N3OS and a molecular weight of 412.28 g/mol. Its IUPAC name is (2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide
PubChem CID87388210
Molecular FormulaC14H17BrF3N3OS
Molecular Weight412.28 g/mol
Exact Mass411.02
IUPAC Name(2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide
SMILESCC(C)C[C@H](NCC#N)C(=O)NC(c1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C14H17BrF3N3OS/c1-8(2)7-9(20-6-5-19)13(22)21-12(14(16,17)18)10-3-4-11(15)23-10/h3-4,8-9,12,20H,6-7H2,1-2H3,(H,21,22)/t9-,12?/m0/s1
InChIKeyZKZZKWGYSQOKRJ-QHGLUPRGSA-N
XLogP3.76
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.76
H-Bond Donors ≤ 52
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)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide?
The IUPAC name of (2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide (CID 87388210) is (2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide?
The canonical SMILES for (2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide is CC(C)C[C@H](NCC#N)C(=O)NC(c1ccc(Br)s1)C(F)(F)F.
What is the InChIKey of (2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide?
The InChIKey is ZKZZKWGYSQOKRJ-QHGLUPRGSA-N. The full InChI is InChI=1S/C14H17BrF3N3OS/c1-8(2)7-9(20-6-5-19)13(22)21-12(14(16,17)18)10-3-4-11(15)23-10/h3-4,8-9,12,20H,6-7H2,1-2H3,(H,21,22)/t9-,12?/m0/s1.
What are the key properties of (2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide?
(2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide has a molecular weight of 412.28 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide is sourced from PubChem (CID 87388210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).