(3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine

C20H18F5IN4O — CID 155143193

IUPAC(3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESN[C@@H]1CN(c2nc3c(I)c(F)c(F)cc3n2Cc2ccccc2OC(F)F)CC[C@H]1F
InChIInChI=1S/C20H18F5IN4O/c21-11-5-6-29(9-13(11)27)20-28-18-14(7-12(22)16(23)17(18)26)30(20)8-10-3-1-2-4-15(10)31-19(24)25/h1-4,7,11,13,19H,5-6,8-9,27H2/t11-,13-/m1/s1
InChIKeyANYSTKCNZGCXED-DGCLKSJQSA-N
MW552.29 g/mol
LogP4.44
Rot. Bonds5

About (3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine

(3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 155143193) has the molecular formula C20H18F5IN4O and a molecular weight of 552.29 g/mol. Its IUPAC name is (3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID155143193
Molecular FormulaC20H18F5IN4O
Molecular Weight552.29 g/mol
Exact Mass552.04
IUPAC Name(3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESN[C@@H]1CN(c2nc3c(I)c(F)c(F)cc3n2Cc2ccccc2OC(F)F)CC[C@H]1F
InChIInChI=1S/C20H18F5IN4O/c21-11-5-6-29(9-13(11)27)20-28-18-14(7-12(22)16(23)17(18)26)30(20)8-10-3-1-2-4-15(10)31-19(24)25/h1-4,7,11,13,19H,5-6,8-9,27H2/t11-,13-/m1/s1
InChIKeyANYSTKCNZGCXED-DGCLKSJQSA-N
XLogP4.44
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.29
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 155143193) is (3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine is N[C@@H]1CN(c2nc3c(I)c(F)c(F)cc3n2Cc2ccccc2OC(F)F)CC[C@H]1F.
What is the InChIKey of (3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is ANYSTKCNZGCXED-DGCLKSJQSA-N. The full InChI is InChI=1S/C20H18F5IN4O/c21-11-5-6-29(9-13(11)27)20-28-18-14(7-12(22)16(23)17(18)26)30(20)8-10-3-1-2-4-15(10)31-19(24)25/h1-4,7,11,13,19H,5-6,8-9,27H2/t11-,13-/m1/s1.
What are the key properties of (3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 552.29 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[1-[[2-(difluoromethoxy)phenyl]methyl]-5,6-difluoro-4-iodobenzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 155143193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).