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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Related Compounds

2-Thiophenecarboxamide, N-2-pyridinyl-
CID 759105
N-[6-[[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide
CID 46882137
N-[2-(1H-imidazol-4-yl)ethyl]-2-thiophenecarboxamide
CID 6457652
4-Pyrimidin-2-ylpiperazinyl 2-thienyl ketone
CID 727062
N-[3-[[5-cyclopropyl-2-(2-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
CID 44462961
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
CID 59225366
2-{4-[(5-Methyl-3-thienyl)carbonyl]-1-piperazinyl}pyrimidine
CID 1246450
5-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 2431997
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 2434569
2-(Ethylamino)-8-methyl-6-thiophen-2-ylpteridin-7-one
CID 3234227
N-[4-(2-thienyl)-2-pyrimidinyl]-2-thiophenecarboxamide
CID 3567576
N-(imidazo[1,2-a]pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 5310064

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).