cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid

C17H20F3N3O4 — CID 123263747

IUPACcyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
SMILESCC(C)(C)OC(=O)NC(CN(CC#N)C(=O)O)(c1ccccc1F)C(F)F
InChIInChI=1S/C17H20F3N3O4/c1-16(2,3)27-14(24)22-17(13(19)20,10-23(9-8-21)15(25)26)11-6-4-5-7-12(11)18/h4-7,13H,9-10H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyWSVJFRWHRCMWJU-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.31
Rot. Bonds6

About cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid

cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid (PubChem CID 123263747) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid.

Molecular Properties

Compound Namecyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
PubChem CID123263747
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Namecyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
SMILESCC(C)(C)OC(=O)NC(CN(CC#N)C(=O)O)(c1ccccc1F)C(F)F
InChIInChI=1S/C17H20F3N3O4/c1-16(2,3)27-14(24)22-17(13(19)20,10-23(9-8-21)15(25)26)11-6-4-5-7-12(11)18/h4-7,13H,9-10H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyWSVJFRWHRCMWJU-UHFFFAOYSA-N
XLogP3.31
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
The IUPAC name of cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid (CID 123263747) is cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid.
What is the SMILES notation for cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
The canonical SMILES for cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid is CC(C)(C)OC(=O)NC(CN(CC#N)C(=O)O)(c1ccccc1F)C(F)F.
What is the InChIKey of cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
The InChIKey is WSVJFRWHRCMWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c1-16(2,3)27-14(24)22-17(13(19)20,10-23(9-8-21)15(25)26)11-6-4-5-7-12(11)18/h4-7,13H,9-10H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid has a molecular weight of 387.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid is sourced from PubChem (CID 123263747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).