[(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate

C23H20F6N4O3 — CID 54468121

IUPAC[(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate
SMILESCC[C@@H](OC(=O)N(C)c1ccccc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N4O3/c1-3-17(36-21(35)32(2)15-7-5-4-6-8-15)20(34)30-14-9-11-16(12-10-14)33-19(23(27,28)29)13-18(31-33)22(24,25)26/h4-13,17H,3H2,1-2H3,(H,30,34)/t17-/m1/s1
InChIKeyXGKCKUNTXJPHIW-QGZVFWFLSA-N
MW514.43 g/mol
LogP5.90
Rot. Bonds6

About [(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate

[(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate (PubChem CID 54468121) has the molecular formula C23H20F6N4O3 and a molecular weight of 514.43 g/mol. Its IUPAC name is [(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate.

Molecular Properties

Compound Name[(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate
PubChem CID54468121
Molecular FormulaC23H20F6N4O3
Molecular Weight514.43 g/mol
Exact Mass514.14
IUPAC Name[(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate
SMILESCC[C@@H](OC(=O)N(C)c1ccccc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N4O3/c1-3-17(36-21(35)32(2)15-7-5-4-6-8-15)20(34)30-14-9-11-16(12-10-14)33-19(23(27,28)29)13-18(31-33)22(24,25)26/h4-13,17H,3H2,1-2H3,(H,30,34)/t17-/m1/s1
InChIKeyXGKCKUNTXJPHIW-QGZVFWFLSA-N
XLogP5.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate?
The IUPAC name of [(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate (CID 54468121) is [(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate.
What is the SMILES notation for [(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate?
The canonical SMILES for [(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate is CC[C@@H](OC(=O)N(C)c1ccccc1)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of [(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate?
The InChIKey is XGKCKUNTXJPHIW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20F6N4O3/c1-3-17(36-21(35)32(2)15-7-5-4-6-8-15)20(34)30-14-9-11-16(12-10-14)33-19(23(27,28)29)13-18(31-33)22(24,25)26/h4-13,17H,3H2,1-2H3,(H,30,34)/t17-/m1/s1.
What are the key properties of [(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate?
[(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate has a molecular weight of 514.43 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl] N-methyl-N-phenylcarbamate is sourced from PubChem (CID 54468121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).