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

C18H20F5N3O2 — CID 44589776

IUPAC[(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCCc1cc(C(F)(F)F)nn1C[C@H](OC(=O)Nc1ccc(F)cc1F)C(C)C
InChIInChI=1S/C18H20F5N3O2/c1-4-12-8-16(18(21,22)23)25-26(12)9-15(10(2)3)28-17(27)24-14-6-5-11(19)7-13(14)20/h5-8,10,15H,4,9H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyPEJZEIFRVDTZRN-HNNXBMFYSA-N
MW405.37 g/mol
LogP5.02
Rot. Bonds6

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

[(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 44589776) has the molecular formula C18H20F5N3O2 and a molecular weight of 405.37 g/mol. Its IUPAC name is [(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate
PubChem CID44589776
Molecular FormulaC18H20F5N3O2
Molecular Weight405.37 g/mol
Exact Mass405.15
IUPAC Name[(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCCc1cc(C(F)(F)F)nn1C[C@H](OC(=O)Nc1ccc(F)cc1F)C(C)C
InChIInChI=1S/C18H20F5N3O2/c1-4-12-8-16(18(21,22)23)25-26(12)9-15(10(2)3)28-17(27)24-14-6-5-11(19)7-13(14)20/h5-8,10,15H,4,9H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyPEJZEIFRVDTZRN-HNNXBMFYSA-N
XLogP5.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.37
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate (CID 44589776) is [(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate is CCc1cc(C(F)(F)F)nn1C[C@H](OC(=O)Nc1ccc(F)cc1F)C(C)C.
What is the InChIKey of [(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is PEJZEIFRVDTZRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20F5N3O2/c1-4-12-8-16(18(21,22)23)25-26(12)9-15(10(2)3)28-17(27)24-14-6-5-11(19)7-13(14)20/h5-8,10,15H,4,9H2,1-3H3,(H,24,27)/t15-/m0/s1.
What are the key properties of [(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate?
[(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 405.37 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 44589776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).