(4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide

C27H23FN4O2S — CID 55941588

IUPAC(4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)[C@@H]1CSCN1C(=O)c1ccccc1
InChIInChI=1S/C27H23FN4O2S/c28-22-13-11-19(12-14-22)25-21(16-32(30-25)23-9-5-2-6-10-23)15-29-26(33)24-17-35-18-31(24)27(34)20-7-3-1-4-8-20/h1-14,16,24H,15,17-18H2,(H,29,33)/t24-/m0/s1
InChIKeyNXXBHTYVTCDIGK-DEOSSOPVSA-N
MW486.57 g/mol
LogP4.51
Rot. Bonds6

About (4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 55941588) has the molecular formula C27H23FN4O2S and a molecular weight of 486.57 g/mol. Its IUPAC name is (4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID55941588
Molecular FormulaC27H23FN4O2S
Molecular Weight486.57 g/mol
Exact Mass486.15
IUPAC Name(4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)[C@@H]1CSCN1C(=O)c1ccccc1
InChIInChI=1S/C27H23FN4O2S/c28-22-13-11-19(12-14-22)25-21(16-32(30-25)23-9-5-2-6-10-23)15-29-26(33)24-17-35-18-31(24)27(34)20-7-3-1-4-8-20/h1-14,16,24H,15,17-18H2,(H,29,33)/t24-/m0/s1
InChIKeyNXXBHTYVTCDIGK-DEOSSOPVSA-N
XLogP4.51
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide (CID 55941588) is (4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide is O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)[C@@H]1CSCN1C(=O)c1ccccc1.
What is the InChIKey of (4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is NXXBHTYVTCDIGK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23FN4O2S/c28-22-13-11-19(12-14-22)25-21(16-32(30-25)23-9-5-2-6-10-23)15-29-26(33)24-17-35-18-31(24)27(34)20-7-3-1-4-8-20/h1-14,16,24H,15,17-18H2,(H,29,33)/t24-/m0/s1.
What are the key properties of (4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-benzoyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 55941588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).