3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile

C19H19F2N3O3S — CID 123184770

IUPAC3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile
SMILESN#Cc1cccc(S(O)(O)N=C2CCN(Cc3ccc(OC(F)F)cc3)C2)c1
InChIInChI=1S/C19H19F2N3O3S/c20-19(21)27-17-6-4-14(5-7-17)12-24-9-8-16(13-24)23-28(25,26)18-3-1-2-15(10-18)11-22/h1-7,10,19,25-26H,8-9,12-13H2
InChIKeyXEUZGDANQMEHHX-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.53
Rot. Bonds6

About 3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile

3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile (PubChem CID 123184770) has the molecular formula C19H19F2N3O3S and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile
PubChem CID123184770
Molecular FormulaC19H19F2N3O3S
Molecular Weight407.44 g/mol
Exact Mass407.11
IUPAC Name3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile
SMILESN#Cc1cccc(S(O)(O)N=C2CCN(Cc3ccc(OC(F)F)cc3)C2)c1
InChIInChI=1S/C19H19F2N3O3S/c20-19(21)27-17-6-4-14(5-7-17)12-24-9-8-16(13-24)23-28(25,26)18-3-1-2-15(10-18)11-22/h1-7,10,19,25-26H,8-9,12-13H2
InChIKeyXEUZGDANQMEHHX-UHFFFAOYSA-N
XLogP4.53
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile?
The IUPAC name of 3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile (CID 123184770) is 3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile.
What is the SMILES notation for 3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile?
The canonical SMILES for 3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile is N#Cc1cccc(S(O)(O)N=C2CCN(Cc3ccc(OC(F)F)cc3)C2)c1.
What is the InChIKey of 3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile?
The InChIKey is XEUZGDANQMEHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3S/c20-19(21)27-17-6-4-14(5-7-17)12-24-9-8-16(13-24)23-28(25,26)18-3-1-2-15(10-18)11-22/h1-7,10,19,25-26H,8-9,12-13H2.
What are the key properties of 3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile?
3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile has a molecular weight of 407.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-ylidene]amino]-dihydroxy-λ4-sulfanyl]benzonitrile is sourced from PubChem (CID 123184770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).