N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide

C12H11F3N4OS — CID 2795994

IUPACN-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCNc1nccc(C(F)(F)F)n1)c1cccs1
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)9-3-4-17-11(19-9)18-6-5-16-10(20)8-2-1-7-21-8/h1-4,7H,5-6H2,(H,16,20)(H,17,18,19)
InChIKeyGVYLCKCNRWYPHX-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.40
Rot. Bonds5

About N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide

N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide (PubChem CID 2795994) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide
PubChem CID2795994
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC NameN-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCNc1nccc(C(F)(F)F)n1)c1cccs1
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)9-3-4-17-11(19-9)18-6-5-16-10(20)8-2-1-7-21-8/h1-4,7H,5-6H2,(H,16,20)(H,17,18,19)
InChIKeyGVYLCKCNRWYPHX-UHFFFAOYSA-N
XLogP2.40
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide (CID 2795994) is N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide is O=C(NCCNc1nccc(C(F)(F)F)n1)c1cccs1.
What is the InChIKey of N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide?
The InChIKey is GVYLCKCNRWYPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c13-12(14,15)9-3-4-17-11(19-9)18-6-5-16-10(20)8-2-1-7-21-8/h1-4,7H,5-6H2,(H,16,20)(H,17,18,19).
What are the key properties of N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide?
N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide has a molecular weight of 316.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2795994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).