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

C22H20F5N3O2 — CID 44589777

IUPAC[(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC(C)[C@H](Cn1nc(C(F)(F)F)cc1-c1ccccc1)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C22H20F5N3O2/c1-13(2)19(32-21(31)28-17-9-8-15(23)10-16(17)24)12-30-18(14-6-4-3-5-7-14)11-20(29-30)22(25,26)27/h3-11,13,19H,12H2,1-2H3,(H,28,31)/t19-/m0/s1
InChIKeyDBYMHVIPKYSDFF-IBGZPJMESA-N
MW453.41 g/mol
LogP6.12
Rot. Bonds6

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

[(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 44589777) has the molecular formula C22H20F5N3O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is [(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
PubChem CID44589777
Molecular FormulaC22H20F5N3O2
Molecular Weight453.41 g/mol
Exact Mass453.15
IUPAC Name[(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
SMILESCC(C)[C@H](Cn1nc(C(F)(F)F)cc1-c1ccccc1)OC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C22H20F5N3O2/c1-13(2)19(32-21(31)28-17-9-8-15(23)10-16(17)24)12-30-18(14-6-4-3-5-7-14)11-20(29-30)22(25,26)27/h3-11,13,19H,12H2,1-2H3,(H,28,31)/t19-/m0/s1
InChIKeyDBYMHVIPKYSDFF-IBGZPJMESA-N
XLogP6.12
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 56.12
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-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate (CID 44589777) is [(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is CC(C)[C@H](Cn1nc(C(F)(F)F)cc1-c1ccccc1)OC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is DBYMHVIPKYSDFF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F5N3O2/c1-13(2)19(32-21(31)28-17-9-8-15(23)10-16(17)24)12-30-18(14-6-4-3-5-7-14)11-20(29-30)22(25,26)27/h3-11,13,19H,12H2,1-2H3,(H,28,31)/t19-/m0/s1.
What are the key properties of [(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate?
[(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 453.41 g/mol, XLogP of 6.12, 6 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-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 44589777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).