N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide

C19H13F6N3O3S — CID 2805976

IUPACN-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nccc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1)c1cccs1
InChIInChI=1S/C19H13F6N3O3S/c20-18(21,22)9-30-11-3-4-14(31-10-19(23,24)25)12(8-11)13-5-6-26-17(27-13)28-16(29)15-2-1-7-32-15/h1-8H,9-10H2,(H,26,27,28,29)
InChIKeyVLSSMANEBXUHBI-UHFFFAOYSA-N
MW477.39 g/mol
LogP5.34
Rot. Bonds7

About N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide

N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide (PubChem CID 2805976) has the molecular formula C19H13F6N3O3S and a molecular weight of 477.39 g/mol. Its IUPAC name is N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide
PubChem CID2805976
Molecular FormulaC19H13F6N3O3S
Molecular Weight477.39 g/mol
Exact Mass477.06
IUPAC NameN-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nccc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1)c1cccs1
InChIInChI=1S/C19H13F6N3O3S/c20-18(21,22)9-30-11-3-4-14(31-10-19(23,24)25)12(8-11)13-5-6-26-17(27-13)28-16(29)15-2-1-7-32-15/h1-8H,9-10H2,(H,26,27,28,29)
InChIKeyVLSSMANEBXUHBI-UHFFFAOYSA-N
XLogP5.34
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.39
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol
CID 23134694
N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 23134672
N-[2-oxo-2-[4-(2,2,2-trifluoroethoxy)anilino]ethyl]thiophene-2-carboxamide
CID 134010399
N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide
CID 23134753
N-[3-(thiophene-2-carbonylamino)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55515776
2-thiophen-2-yl-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 172649781
N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]-N,4-dimethylbenzenesulfonamide
CID 11444020
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 17454228
N-[3-(2-amino-2-oxoethoxy)phenyl]thiophene-2-carboxamide
CID 46529043
N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide
CID 146260399
N-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]thiophene-2-carboxamide
CID 20896251
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
CID 12050208

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide (CID 2805976) is N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide is O=C(Nc1nccc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1)c1cccs1.
What is the InChIKey of N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide?
The InChIKey is VLSSMANEBXUHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O3S/c20-18(21,22)9-30-11-3-4-14(31-10-19(23,24)25)12(8-11)13-5-6-26-17(27-13)28-16(29)15-2-1-7-32-15/h1-8H,9-10H2,(H,26,27,28,29).
What are the key properties of N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide?
N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide has a molecular weight of 477.39 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2805976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).