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

C14H17BrF3N3OS — CID 123509621

IUPAC(2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C14H17BrF3N3OS/c1-8(2)7-9(13(20)22)21(6-5-19)12(14(16,17)18)10-3-4-11(15)23-10/h3-4,8-9,12H,6-7H2,1-2H3,(H2,20,22)/t9-,12?/m0/s1
InChIKeyDWKCBTCTYIFQMT-QHGLUPRGSA-N
MW412.28 g/mol
LogP3.84
Rot. Bonds7

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

(2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide (PubChem CID 123509621) has the molecular formula C14H17BrF3N3OS and a molecular weight of 412.28 g/mol. Its IUPAC name is (2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide
PubChem CID123509621
Molecular FormulaC14H17BrF3N3OS
Molecular Weight412.28 g/mol
Exact Mass411.02
IUPAC Name(2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C14H17BrF3N3OS/c1-8(2)7-9(13(20)22)21(6-5-19)12(14(16,17)18)10-3-4-11(15)23-10/h3-4,8-9,12H,6-7H2,1-2H3,(H2,20,22)/t9-,12?/m0/s1
InChIKeyDWKCBTCTYIFQMT-QHGLUPRGSA-N
XLogP3.84
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide (CID 123509621) is (2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(Br)s1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide?
The InChIKey is DWKCBTCTYIFQMT-QHGLUPRGSA-N. The full InChI is InChI=1S/C14H17BrF3N3OS/c1-8(2)7-9(13(20)22)21(6-5-19)12(14(16,17)18)10-3-4-11(15)23-10/h3-4,8-9,12H,6-7H2,1-2H3,(H2,20,22)/t9-,12?/m0/s1.
What are the key properties of (2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide?
(2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide has a molecular weight of 412.28 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-(cyanomethyl)amino]-4-methylpentanamide is sourced from PubChem (CID 123509621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).