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

C18H18F5N3O2 — CID 44589780

IUPAC[(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC[C@H](Cn1nc(C(F)(F)F)cc1C1CC1)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H18F5N3O2/c1-2-12(28-17(27)24-14-6-5-11(19)7-13(14)20)9-26-15(10-3-4-10)8-16(25-26)18(21,22)23/h5-8,10,12H,2-4,9H2,1H3,(H,24,27)/t12-/m1/s1
InChIKeyYAGBYEWDCBKZRJ-GFCCVEGCSA-N
MW403.35 g/mol
LogP5.08
Rot. Bonds6

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

[(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 44589780) has the molecular formula C18H18F5N3O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is [(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
PubChem CID44589780
Molecular FormulaC18H18F5N3O2
Molecular Weight403.35 g/mol
Exact Mass403.13
IUPAC Name[(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC[C@H](Cn1nc(C(F)(F)F)cc1C1CC1)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H18F5N3O2/c1-2-12(28-17(27)24-14-6-5-11(19)7-13(14)20)9-26-15(10-3-4-10)8-16(25-26)18(21,22)23/h5-8,10,12H,2-4,9H2,1H3,(H,24,27)/t12-/m1/s1
InChIKeyYAGBYEWDCBKZRJ-GFCCVEGCSA-N
XLogP5.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (CID 44589780) is [(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is CC[C@H](Cn1nc(C(F)(F)F)cc1C1CC1)OC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is YAGBYEWDCBKZRJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18F5N3O2/c1-2-12(28-17(27)24-14-6-5-11(19)7-13(14)20)9-26-15(10-3-4-10)8-16(25-26)18(21,22)23/h5-8,10,12H,2-4,9H2,1H3,(H,24,27)/t12-/m1/s1.
What are the key properties of [(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
[(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 403.35 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 44589780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).