methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate

C19H16F4N2O3 — CID 126661790

IUPACmethyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC)c(OC(F)(F)F)c1
InChIInChI=1S/C19H16F4N2O3/c1-3-10-25(12-13-4-6-14(20)7-5-13)15-8-9-16(24-18(26)27-2)17(11-15)28-19(21,22)23/h1,4-9,11H,10,12H2,2H3,(H,24,26)
InChIKeyCGCRITPQWVPNAD-UHFFFAOYSA-N
MW396.34 g/mol
LogP4.54
Rot. Bonds6

About methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate

methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate (PubChem CID 126661790) has the molecular formula C19H16F4N2O3 and a molecular weight of 396.34 g/mol. Its IUPAC name is methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate
PubChem CID126661790
Molecular FormulaC19H16F4N2O3
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Namemethyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC)c(OC(F)(F)F)c1
InChIInChI=1S/C19H16F4N2O3/c1-3-10-25(12-13-4-6-14(20)7-5-13)15-8-9-16(24-18(26)27-2)17(11-15)28-19(21,22)23/h1,4-9,11H,10,12H2,2H3,(H,24,26)
InChIKeyCGCRITPQWVPNAD-UHFFFAOYSA-N
XLogP4.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate (CID 126661790) is methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate is C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC)c(OC(F)(F)F)c1.
What is the InChIKey of methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is CGCRITPQWVPNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O3/c1-3-10-25(12-13-4-6-14(20)7-5-13)15-8-9-16(24-18(26)27-2)17(11-15)28-19(21,22)23/h1,4-9,11H,10,12H2,2H3,(H,24,26).
What are the key properties of methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate?
methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 396.34 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 126661790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).