[(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate

C20H18Cl2FN3O4 — CID 90889909

IUPAC[(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate
SMILESN#Cc1ccc(-c2ccc([C@](CCCF)(CNC(=O)C(Cl)Cl)OC(=O)O)cc2)cn1
InChIInChI=1S/C20H18Cl2FN3O4/c21-17(22)18(27)26-12-20(8-1-9-23,30-19(28)29)15-5-2-13(3-6-15)14-4-7-16(10-24)25-11-14/h2-7,11,17H,1,8-9,12H2,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyAUOUSTKDVPXVAX-FQEVSTJZSA-N
MW454.29 g/mol
LogP4.18
Rot. Bonds9

About [(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate

[(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate (PubChem CID 90889909) has the molecular formula C20H18Cl2FN3O4 and a molecular weight of 454.29 g/mol. Its IUPAC name is [(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate
PubChem CID90889909
Molecular FormulaC20H18Cl2FN3O4
Molecular Weight454.29 g/mol
Exact Mass453.07
IUPAC Name[(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate
SMILESN#Cc1ccc(-c2ccc([C@](CCCF)(CNC(=O)C(Cl)Cl)OC(=O)O)cc2)cn1
InChIInChI=1S/C20H18Cl2FN3O4/c21-17(22)18(27)26-12-20(8-1-9-23,30-19(28)29)15-5-2-13(3-6-15)14-4-7-16(10-24)25-11-14/h2-7,11,17H,1,8-9,12H2,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyAUOUSTKDVPXVAX-FQEVSTJZSA-N
XLogP4.18
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate?
The IUPAC name of [(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate (CID 90889909) is [(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate is N#Cc1ccc(-c2ccc([C@](CCCF)(CNC(=O)C(Cl)Cl)OC(=O)O)cc2)cn1.
What is the InChIKey of [(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate?
The InChIKey is AUOUSTKDVPXVAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O4/c21-17(22)18(27)26-12-20(8-1-9-23,30-19(28)29)15-5-2-13(3-6-15)14-4-7-16(10-24)25-11-14/h2-7,11,17H,1,8-9,12H2,(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of [(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate?
[(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate has a molecular weight of 454.29 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-(6-cyano-3-pyridinyl)phenyl]-1-[(2,2-dichloroacetyl)amino]-5-fluoropentan-2-yl] hydrogen carbonate is sourced from PubChem (CID 90889909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).