[1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid

C25H25F3N4O5S — CID 122701099

IUPAC[1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)(C1=C(Nc2ccnc(C(F)(F)F)c2)CCC1=O)c1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C25H25F3N4O5S/c1-23(2,3)24(32-22(34)35,16-6-5-14(13-29)11-19(16)38(4,36)37)21-17(7-8-18(21)33)31-15-9-10-30-20(12-15)25(26,27)28/h5-6,9-12,32H,7-8H2,1-4H3,(H,30,31)(H,34,35)
InChIKeyDOJJZSROFJZKOO-UHFFFAOYSA-N
MW550.56 g/mol
LogP4.61
Rot. Bonds6

About [1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid

[1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid (PubChem CID 122701099) has the molecular formula C25H25F3N4O5S and a molecular weight of 550.56 g/mol. Its IUPAC name is [1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid.

Molecular Properties

Compound Name[1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid
PubChem CID122701099
Molecular FormulaC25H25F3N4O5S
Molecular Weight550.56 g/mol
Exact Mass550.15
IUPAC Name[1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)(C1=C(Nc2ccnc(C(F)(F)F)c2)CCC1=O)c1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C25H25F3N4O5S/c1-23(2,3)24(32-22(34)35,16-6-5-14(13-29)11-19(16)38(4,36)37)21-17(7-8-18(21)33)31-15-9-10-30-20(12-15)25(26,27)28/h5-6,9-12,32H,7-8H2,1-4H3,(H,30,31)(H,34,35)
InChIKeyDOJJZSROFJZKOO-UHFFFAOYSA-N
XLogP4.61
TPSA149.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid?
The IUPAC name of [1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid (CID 122701099) is [1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid.
What is the SMILES notation for [1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid?
The canonical SMILES for [1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid is CC(C)(C)C(NC(=O)O)(C1=C(Nc2ccnc(C(F)(F)F)c2)CCC1=O)c1ccc(C#N)cc1S(C)(=O)=O.
What is the InChIKey of [1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid?
The InChIKey is DOJJZSROFJZKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5S/c1-23(2,3)24(32-22(34)35,16-6-5-14(13-29)11-19(16)38(4,36)37)21-17(7-8-18(21)33)31-15-9-10-30-20(12-15)25(26,27)28/h5-6,9-12,32H,7-8H2,1-4H3,(H,30,31)(H,34,35).
What are the key properties of [1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid?
[1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid has a molecular weight of 550.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid is sourced from PubChem (CID 122701099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).