[(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate

C20H17F4N5O3 — CID 162377577

IUPAC[(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C(F)(F)F)cc2)nnn1C)c1cccc(F)c1
InChIInChI=1S/C20H17F4N5O3/c1-11(13-4-3-5-14(21)10-13)32-19(31)26-17-16(27-28-29(17)2)12-6-8-15(9-7-12)25-18(30)20(22,23)24/h3-11H,1-2H3,(H,25,30)(H,26,31)/t11-/m1/s1
InChIKeyRCYNUWBDWAMUTH-LLVKDONJSA-N
MW451.38 g/mol
LogP4.43
Rot. Bonds5

About [(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate

[(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate (PubChem CID 162377577) has the molecular formula C20H17F4N5O3 and a molecular weight of 451.38 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate
PubChem CID162377577
Molecular FormulaC20H17F4N5O3
Molecular Weight451.38 g/mol
Exact Mass451.13
IUPAC Name[(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C(F)(F)F)cc2)nnn1C)c1cccc(F)c1
InChIInChI=1S/C20H17F4N5O3/c1-11(13-4-3-5-14(21)10-13)32-19(31)26-17-16(27-28-29(17)2)12-6-8-15(9-7-12)25-18(30)20(22,23)24/h3-11H,1-2H3,(H,25,30)(H,26,31)/t11-/m1/s1
InChIKeyRCYNUWBDWAMUTH-LLVKDONJSA-N
XLogP4.43
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate (CID 162377577) is [(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C(F)(F)F)cc2)nnn1C)c1cccc(F)c1.
What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate?
The InChIKey is RCYNUWBDWAMUTH-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17F4N5O3/c1-11(13-4-3-5-14(21)10-13)32-19(31)26-17-16(27-28-29(17)2)12-6-8-15(9-7-12)25-18(30)20(22,23)24/h3-11H,1-2H3,(H,25,30)(H,26,31)/t11-/m1/s1.
What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate?
[(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate has a molecular weight of 451.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-fluorophenyl)ethyl] N-[3-methyl-5-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).