[(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate

C16H16F5N3O2 — CID 44589740

IUPAC[(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC(C)[C@H](Cn1nccc1C(F)(F)F)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H16F5N3O2/c1-9(2)13(8-24-14(5-6-22-24)16(19,20)21)26-15(25)23-12-4-3-10(17)7-11(12)18/h3-7,9,13H,8H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyVNYDKXNMOJUENE-ZDUSSCGKSA-N
MW377.31 g/mol
LogP4.45
Rot. Bonds5

About [(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate

[(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 44589740) has the molecular formula C16H16F5N3O2 and a molecular weight of 377.31 g/mol. Its IUPAC name is [(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
PubChem CID44589740
Molecular FormulaC16H16F5N3O2
Molecular Weight377.31 g/mol
Exact Mass377.12
IUPAC Name[(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC(C)[C@H](Cn1nccc1C(F)(F)F)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H16F5N3O2/c1-9(2)13(8-24-14(5-6-22-24)16(19,20)21)26-15(25)23-12-4-3-10(17)7-11(12)18/h3-7,9,13H,8H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyVNYDKXNMOJUENE-ZDUSSCGKSA-N
XLogP4.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (CID 44589740) is [(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is CC(C)[C@H](Cn1nccc1C(F)(F)F)OC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is VNYDKXNMOJUENE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16F5N3O2/c1-9(2)13(8-24-14(5-6-22-24)16(19,20)21)26-15(25)23-12-4-3-10(17)7-11(12)18/h3-7,9,13H,8H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
[(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 377.31 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 44589740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).