4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H39F3N4O2S — CID 11330327

IUPAC4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOC[C@H]1CCCN1CCCCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIInChI=1S/C28H39F3N4O2S/c1-27(2)25(36)35(22-14-13-21(19-32)24(18-22)28(29,30)31)26(38)34(27)17-10-8-6-4-5-7-9-15-33-16-11-12-23(33)20-37-3/h13-14,18,23H,4-12,15-17,20H2,1-3H3/t23-/m1/s1
InChIKeyMWZNBQCNYAKZFG-HSZRJFAPSA-N
MW552.71 g/mol
LogP6.13
Rot. Bonds13

About 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 11330327) has the molecular formula C28H39F3N4O2S and a molecular weight of 552.71 g/mol. Its IUPAC name is 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID11330327
Molecular FormulaC28H39F3N4O2S
Molecular Weight552.71 g/mol
Exact Mass552.27
IUPAC Name4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOC[C@H]1CCCN1CCCCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIInChI=1S/C28H39F3N4O2S/c1-27(2)25(36)35(22-14-13-21(19-32)24(18-22)28(29,30)31)26(38)34(27)17-10-8-6-4-5-7-9-15-33-16-11-12-23(33)20-37-3/h13-14,18,23H,4-12,15-17,20H2,1-3H3/t23-/m1/s1
InChIKeyMWZNBQCNYAKZFG-HSZRJFAPSA-N
XLogP6.13
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 11330327) is 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is COC[C@H]1CCCN1CCCCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.
What is the InChIKey of 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MWZNBQCNYAKZFG-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H39F3N4O2S/c1-27(2)25(36)35(22-14-13-21(19-32)24(18-22)28(29,30)31)26(38)34(27)17-10-8-6-4-5-7-9-15-33-16-11-12-23(33)20-37-3/h13-14,18,23H,4-12,15-17,20H2,1-3H3/t23-/m1/s1.
What are the key properties of 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 552.71 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11330327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).