[4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate

C27H26F4N4O5S — CID 11519959

IUPAC[4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate
SMILESN#Cc1cc(F)cc(-c2nc(C(=O)NC3CCCC(O)C3)c(CO)n2-c2ccc(OS(=O)CCC(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F4N4O5S/c28-18-11-16(14-32)10-17(12-18)25-34-24(26(38)33-19-2-1-3-21(37)13-19)23(15-36)35(25)20-4-6-22(7-5-20)40-41(39)9-8-27(29,30)31/h4-7,10-12,19,21,36-37H,1-3,8-9,13,15H2,(H,33,38)
InChIKeyAEZNDRZPFVLEMP-UHFFFAOYSA-N
MW594.59 g/mol
LogP4.07
Rot. Bonds9

About [4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate

[4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate (PubChem CID 11519959) has the molecular formula C27H26F4N4O5S and a molecular weight of 594.59 g/mol. Its IUPAC name is [4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate.

Molecular Properties

Compound Name[4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate
PubChem CID11519959
Molecular FormulaC27H26F4N4O5S
Molecular Weight594.59 g/mol
Exact Mass594.16
IUPAC Name[4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate
SMILESN#Cc1cc(F)cc(-c2nc(C(=O)NC3CCCC(O)C3)c(CO)n2-c2ccc(OS(=O)CCC(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F4N4O5S/c28-18-11-16(14-32)10-17(12-18)25-34-24(26(38)33-19-2-1-3-21(37)13-19)23(15-36)35(25)20-4-6-22(7-5-20)40-41(39)9-8-27(29,30)31/h4-7,10-12,19,21,36-37H,1-3,8-9,13,15H2,(H,33,38)
InChIKeyAEZNDRZPFVLEMP-UHFFFAOYSA-N
XLogP4.07
TPSA137.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.59
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate?
The IUPAC name of [4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate (CID 11519959) is [4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate.
What is the SMILES notation for [4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate?
The canonical SMILES for [4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate is N#Cc1cc(F)cc(-c2nc(C(=O)NC3CCCC(O)C3)c(CO)n2-c2ccc(OS(=O)CCC(F)(F)F)cc2)c1.
What is the InChIKey of [4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate?
The InChIKey is AEZNDRZPFVLEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O5S/c28-18-11-16(14-32)10-17(12-18)25-34-24(26(38)33-19-2-1-3-21(37)13-19)23(15-36)35(25)20-4-6-22(7-5-20)40-41(39)9-8-27(29,30)31/h4-7,10-12,19,21,36-37H,1-3,8-9,13,15H2,(H,33,38).
What are the key properties of [4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate?
[4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate has a molecular weight of 594.59 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-cyano-5-fluorophenyl)-4-[(3-hydroxycyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfinate is sourced from PubChem (CID 11519959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).