tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C23H28F4N4O3 — CID 122451404

IUPACtert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H28F4N4O3/c1-5-18-14(12-31(29-18)17-8-6-15(7-9-17)23(25,26)27)11-28-20(32)19-10-16(24)13-30(19)21(33)34-22(2,3)4/h6-9,12,16,19H,5,10-11,13H2,1-4H3,(H,28,32)/t16-,19+/m1/s1
InChIKeyHHJMLEOPLKWHIC-APWZRJJASA-N
MW484.49 g/mol
LogP4.42
Rot. Bonds5

About tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 122451404) has the molecular formula C23H28F4N4O3 and a molecular weight of 484.49 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID122451404
Molecular FormulaC23H28F4N4O3
Molecular Weight484.49 g/mol
Exact Mass484.21
IUPAC Nametert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H28F4N4O3/c1-5-18-14(12-31(29-18)17-8-6-15(7-9-17)23(25,26)27)11-28-20(32)19-10-16(24)13-30(19)21(33)34-22(2,3)4/h6-9,12,16,19H,5,10-11,13H2,1-4H3,(H,28,32)/t16-,19+/m1/s1
InChIKeyHHJMLEOPLKWHIC-APWZRJJASA-N
XLogP4.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 122451404) is tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CCc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is HHJMLEOPLKWHIC-APWZRJJASA-N. The full InChI is InChI=1S/C23H28F4N4O3/c1-5-18-14(12-31(29-18)17-8-6-15(7-9-17)23(25,26)27)11-28-20(32)19-10-16(24)13-30(19)21(33)34-22(2,3)4/h6-9,12,16,19H,5,10-11,13H2,1-4H3,(H,28,32)/t16-,19+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 484.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 122451404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).