[(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate

C18H19F3N2O2 — CID 155406029

IUPAC[(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate
SMILESC[C@H](CN(C)Cc1cncc(-c2ccc(F)c(C(F)F)c2)c1)OC=O
InChIInChI=1S/C18H19F3N2O2/c1-12(25-11-24)9-23(2)10-13-5-15(8-22-7-13)14-3-4-17(19)16(6-14)18(20)21/h3-8,11-12,18H,9-10H2,1-2H3/t12-/m1/s1
InChIKeyKTUFKBUHWPPZFM-GFCCVEGCSA-N
MW352.36 g/mol
LogP3.82
Rot. Bonds8

About [(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate

[(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate (PubChem CID 155406029) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is [(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate.

Molecular Properties

Compound Name[(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate
PubChem CID155406029
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name[(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate
SMILESC[C@H](CN(C)Cc1cncc(-c2ccc(F)c(C(F)F)c2)c1)OC=O
InChIInChI=1S/C18H19F3N2O2/c1-12(25-11-24)9-23(2)10-13-5-15(8-22-7-13)14-3-4-17(19)16(6-14)18(20)21/h3-8,11-12,18H,9-10H2,1-2H3/t12-/m1/s1
InChIKeyKTUFKBUHWPPZFM-GFCCVEGCSA-N
XLogP3.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate?
The IUPAC name of [(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate (CID 155406029) is [(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate.
What is the SMILES notation for [(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate?
The canonical SMILES for [(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate is C[C@H](CN(C)Cc1cncc(-c2ccc(F)c(C(F)F)c2)c1)OC=O.
What is the InChIKey of [(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate?
The InChIKey is KTUFKBUHWPPZFM-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-12(25-11-24)9-23(2)10-13-5-15(8-22-7-13)14-3-4-17(19)16(6-14)18(20)21/h3-8,11-12,18H,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate?
[(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate has a molecular weight of 352.36 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[5-[3-(difluoromethyl)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]propan-2-yl] formate is sourced from PubChem (CID 155406029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).