N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide

C18H17ClF3N5O2S — CID 141350487

IUPACN-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)c1nc(-c2cc(Cl)cc(NS(=O)(=O)C(F)(F)F)c2)c(-c2ccncn2)[nH]1
InChIInChI=1S/C18H17ClF3N5O2S/c1-17(2,3)16-25-14(15(26-16)13-4-5-23-9-24-13)10-6-11(19)8-12(7-10)27-30(28,29)18(20,21)22/h4-9,27H,1-3H3,(H,25,26)
InChIKeyIBVOEJRAGVBYQL-UHFFFAOYSA-N
MW459.88 g/mol
LogP4.75
Rot. Bonds4

About N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide

N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 141350487) has the molecular formula C18H17ClF3N5O2S and a molecular weight of 459.88 g/mol. Its IUPAC name is N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID141350487
Molecular FormulaC18H17ClF3N5O2S
Molecular Weight459.88 g/mol
Exact Mass459.07
IUPAC NameN-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)(C)c1nc(-c2cc(Cl)cc(NS(=O)(=O)C(F)(F)F)c2)c(-c2ccncn2)[nH]1
InChIInChI=1S/C18H17ClF3N5O2S/c1-17(2,3)16-25-14(15(26-16)13-4-5-23-9-24-13)10-6-11(19)8-12(7-10)27-30(28,29)18(20,21)22/h4-9,27H,1-3H3,(H,25,26)
InChIKeyIBVOEJRAGVBYQL-UHFFFAOYSA-N
XLogP4.75
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide (CID 141350487) is N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide is CC(C)(C)c1nc(-c2cc(Cl)cc(NS(=O)(=O)C(F)(F)F)c2)c(-c2ccncn2)[nH]1.
What is the InChIKey of N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is IBVOEJRAGVBYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2S/c1-17(2,3)16-25-14(15(26-16)13-4-5-23-9-24-13)10-6-11(19)8-12(7-10)27-30(28,29)18(20,21)22/h4-9,27H,1-3H3,(H,25,26).
What are the key properties of N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 459.88 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 141350487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).