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

C27H24F6N4O5S — CID 11520145

IUPAC[4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESN#Cc1cc(F)cc(-c2nc(C(=O)NC3CCC(F)(F)CC3)c(CO)n2-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1
InChIInChI=1S/C27H24F6N4O5S/c28-18-12-16(14-34)11-17(13-18)24-36-23(25(39)35-19-5-7-26(29,30)8-6-19)22(15-38)37(24)20-1-3-21(4-2-20)42-43(40,41)10-9-27(31,32)33/h1-4,11-13,19,38H,5-10,15H2,(H,35,39)
InChIKeyVXUYJZRPOUPBHG-UHFFFAOYSA-N
MW630.57 g/mol
LogP5.01
Rot. Bonds9

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

[4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11520145) has the molecular formula C27H24F6N4O5S and a molecular weight of 630.57 g/mol. Its IUPAC name is [4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
PubChem CID11520145
Molecular FormulaC27H24F6N4O5S
Molecular Weight630.57 g/mol
Exact Mass630.14
IUPAC Name[4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESN#Cc1cc(F)cc(-c2nc(C(=O)NC3CCC(F)(F)CC3)c(CO)n2-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1
InChIInChI=1S/C27H24F6N4O5S/c28-18-12-16(14-34)11-17(13-18)24-36-23(25(39)35-19-5-7-26(29,30)8-6-19)22(15-38)37(24)20-1-3-21(4-2-20)42-43(40,41)10-9-27(31,32)33/h1-4,11-13,19,38H,5-10,15H2,(H,35,39)
InChIKeyVXUYJZRPOUPBHG-UHFFFAOYSA-N
XLogP5.01
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of [4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11520145) is [4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.
What is the SMILES notation for [4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for [4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is N#Cc1cc(F)cc(-c2nc(C(=O)NC3CCC(F)(F)CC3)c(CO)n2-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1.
What is the InChIKey of [4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is VXUYJZRPOUPBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N4O5S/c28-18-12-16(14-34)11-17(13-18)24-36-23(25(39)35-19-5-7-26(29,30)8-6-19)22(15-38)37(24)20-1-3-21(4-2-20)42-43(40,41)10-9-27(31,32)33/h1-4,11-13,19,38H,5-10,15H2,(H,35,39).
What are the key properties of [4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
[4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 630.57 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-cyano-5-fluorophenyl)-4-[(4,4-difluorocyclohexyl)carbamoyl]-5-(hydroxymethyl)imidazol-1-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11520145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).