5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide

C13H11ClF3N3OS — CID 71796965

IUPAC5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)c2ccc(Cl)s2)n1
InChIInChI=1S/C13H11ClF3N3OS/c1-7-6-9(13(15,16)17)20-11(19-7)4-5-18-12(21)8-2-3-10(14)22-8/h2-3,6H,4-5H2,1H3,(H,18,21)
InChIKeyNBEFOQPFYYNFSU-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.49
Rot. Bonds4

About 5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide

5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide (PubChem CID 71796965) has the molecular formula C13H11ClF3N3OS and a molecular weight of 349.77 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide
PubChem CID71796965
Molecular FormulaC13H11ClF3N3OS
Molecular Weight349.77 g/mol
Exact Mass349.03
IUPAC Name5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)c2ccc(Cl)s2)n1
InChIInChI=1S/C13H11ClF3N3OS/c1-7-6-9(13(15,16)17)20-11(19-7)4-5-18-12(21)8-2-3-10(14)22-8/h2-3,6H,4-5H2,1H3,(H,18,21)
InChIKeyNBEFOQPFYYNFSU-UHFFFAOYSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide (CID 71796965) is 5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)c2ccc(Cl)s2)n1.
What is the InChIKey of 5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is NBEFOQPFYYNFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3OS/c1-7-6-9(13(15,16)17)20-11(19-7)4-5-18-12(21)8-2-3-10(14)22-8/h2-3,6H,4-5H2,1H3,(H,18,21).
What are the key properties of 5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide?
5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 349.77 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 71796965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).