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VMONJHNJOOWNGQ-UHFFFAOYSA-N

C28H30F4N2O4S — CID 118112879

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESO=C(NCC1CC1)c1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H30F4N2O4S/c29-20-6-8-21(9-7-20)39(37,38)34-23-10-5-19(25(35)33-16-17-1-2-17)15-22(23)26(24(34)18-3-4-18)11-13-27(36,14-12-26)28(30,31)32/h5-10,15,17-18,24,36H,1-4,11-14,16H2,(H,33,35)
InChIKeyVMONJHNJOOWNGQ-UHFFFAOYSA-N
MW566.62 g/mol
LogP5.06
Rot. Bonds6

About VMONJHNJOOWNGQ-UHFFFAOYSA-N

VMONJHNJOOWNGQ-UHFFFAOYSA-N (PubChem CID 118112879) has the molecular formula C28H30F4N2O4S and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.

Molecular Properties

Compound NameVMONJHNJOOWNGQ-UHFFFAOYSA-N
PubChem CID118112879
Molecular FormulaC28H30F4N2O4S
Molecular Weight566.62 g/mol
Exact Mass566.19
IUPAC Name2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESO=C(NCC1CC1)c1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H30F4N2O4S/c29-20-6-8-21(9-7-20)39(37,38)34-23-10-5-19(25(35)33-16-17-1-2-17)15-22(23)26(24(34)18-3-4-18)11-13-27(36,14-12-26)28(30,31)32/h5-10,15,17-18,24,36H,1-4,11-14,16H2,(H,33,35)
InChIKeyVMONJHNJOOWNGQ-UHFFFAOYSA-N
XLogP5.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of VMONJHNJOOWNGQ-UHFFFAOYSA-N?
The IUPAC name of VMONJHNJOOWNGQ-UHFFFAOYSA-N (CID 118112879) is 2-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.
What is the SMILES notation for VMONJHNJOOWNGQ-UHFFFAOYSA-N?
The canonical SMILES for VMONJHNJOOWNGQ-UHFFFAOYSA-N is O=C(NCC1CC1)c1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of VMONJHNJOOWNGQ-UHFFFAOYSA-N?
The InChIKey is VMONJHNJOOWNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N2O4S/c29-20-6-8-21(9-7-20)39(37,38)34-23-10-5-19(25(35)33-16-17-1-2-17)15-22(23)26(24(34)18-3-4-18)11-13-27(36,14-12-26)28(30,31)32/h5-10,15,17-18,24,36H,1-4,11-14,16H2,(H,33,35).
What are the key properties of VMONJHNJOOWNGQ-UHFFFAOYSA-N?
VMONJHNJOOWNGQ-UHFFFAOYSA-N has a molecular weight of 566.62 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for VMONJHNJOOWNGQ-UHFFFAOYSA-N is sourced from PubChem (CID 118112879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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