[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate

C22H30F3N3O2 — CID 44589915

IUPAC[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)c1cc(C(C)C)n(C[C@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)n1
InChIInChI=1S/C22H30F3N3O2/c1-13(2)18-11-19(14(3)4)28(27-18)12-20(15(5)6)30-21(29)26-17-9-7-16(8-10-17)22(23,24)25/h7-11,13-15,20H,12H2,1-6H3,(H,26,29)/t20-/m0/s1
InChIKeyGMAPTJWGGNXUSD-FQEVSTJZSA-N
MW425.50 g/mol
LogP6.42
Rot. Bonds7

About [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate

[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 44589915) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID44589915
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)c1cc(C(C)C)n(C[C@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)n1
InChIInChI=1S/C22H30F3N3O2/c1-13(2)18-11-19(14(3)4)28(27-18)12-20(15(5)6)30-21(29)26-17-9-7-16(8-10-17)22(23,24)25/h7-11,13-15,20H,12H2,1-6H3,(H,26,29)/t20-/m0/s1
InChIKeyGMAPTJWGGNXUSD-FQEVSTJZSA-N
XLogP6.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate (CID 44589915) is [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate is CC(C)c1cc(C(C)C)n(C[C@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)n1.
What is the InChIKey of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is GMAPTJWGGNXUSD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30F3N3O2/c1-13(2)18-11-19(14(3)4)28(27-18)12-20(15(5)6)30-21(29)26-17-9-7-16(8-10-17)22(23,24)25/h7-11,13-15,20H,12H2,1-6H3,(H,26,29)/t20-/m0/s1.
What are the key properties of [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 425.50 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 44589915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).