N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

C16H17F3N4O4S — CID 90405513

IUPACN-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2CC(O)C(NC(=O)c3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C16H17F3N4O4S/c1-22-8-14(20-9-22)28(26,27)23-6-12(13(24)7-23)21-15(25)10-2-4-11(5-3-10)16(17,18)19/h2-5,8-9,12-13,24H,6-7H2,1H3,(H,21,25)
InChIKeyBZQJLAOHWWUXGN-UHFFFAOYSA-N
MW418.40 g/mol
LogP0.60
Rot. Bonds4

About N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 90405513) has the molecular formula C16H17F3N4O4S and a molecular weight of 418.40 g/mol. Its IUPAC name is N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID90405513
Molecular FormulaC16H17F3N4O4S
Molecular Weight418.40 g/mol
Exact Mass418.09
IUPAC NameN-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2CC(O)C(NC(=O)c3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C16H17F3N4O4S/c1-22-8-14(20-9-22)28(26,27)23-6-12(13(24)7-23)21-15(25)10-2-4-11(5-3-10)16(17,18)19/h2-5,8-9,12-13,24H,6-7H2,1H3,(H,21,25)
InChIKeyBZQJLAOHWWUXGN-UHFFFAOYSA-N
XLogP0.60
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (CID 90405513) is N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is Cn1cnc(S(=O)(=O)N2CC(O)C(NC(=O)c3ccc(C(F)(F)F)cc3)C2)c1.
What is the InChIKey of N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is BZQJLAOHWWUXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4S/c1-22-8-14(20-9-22)28(26,27)23-6-12(13(24)7-23)21-15(25)10-2-4-11(5-3-10)16(17,18)19/h2-5,8-9,12-13,24H,6-7H2,1H3,(H,21,25).
What are the key properties of N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 418.40 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90405513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).