N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

C27H22F2N4O2S — CID 22547956

IUPACN-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESCc1ccc(C2=NN(C3=NC(=O)C(CC(=O)Nc4ccccc4F)S3)C(c3cccc(F)c3)C2)cc1
InChIInChI=1S/C27H22F2N4O2S/c1-16-9-11-17(12-10-16)22-14-23(18-5-4-6-19(28)13-18)33(32-22)27-31-26(35)24(36-27)15-25(34)30-21-8-3-2-7-20(21)29/h2-13,23-24H,14-15H2,1H3,(H,30,34)
InChIKeyCPCVBPZVICWZLZ-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.45
Rot. Bonds5

About N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 22547956) has the molecular formula C27H22F2N4O2S and a molecular weight of 504.56 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
PubChem CID22547956
Molecular FormulaC27H22F2N4O2S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC NameN-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESCc1ccc(C2=NN(C3=NC(=O)C(CC(=O)Nc4ccccc4F)S3)C(c3cccc(F)c3)C2)cc1
InChIInChI=1S/C27H22F2N4O2S/c1-16-9-11-17(12-10-16)22-14-23(18-5-4-6-19(28)13-18)33(32-22)27-31-26(35)24(36-27)15-25(34)30-21-8-3-2-7-20(21)29/h2-13,23-24H,14-15H2,1H3,(H,30,34)
InChIKeyCPCVBPZVICWZLZ-UHFFFAOYSA-N
XLogP5.45
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-phenylacetamide
CID 22547954
N-(3-fluorophenyl)-2-[(5S)-2-[(3R)-3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 92683415
N-(2-fluorophenyl)-2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984629
N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984467
N-(2-fluorophenyl)-2-[(5R)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984630
N-(3-fluorophenyl)-2-[2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22547988
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide
CID 98270169
2-[(5R)-2-[(3R)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide
CID 29206666
2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)acetamide
CID 28984601
2-[2-[3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide
CID 22548030
N-(3-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 92683218
2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2,4-dimethylphenyl)acetamide
CID 22426291

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 22547956) is N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is Cc1ccc(C2=NN(C3=NC(=O)C(CC(=O)Nc4ccccc4F)S3)C(c3cccc(F)c3)C2)cc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
The InChIKey is CPCVBPZVICWZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O2S/c1-16-9-11-17(12-10-16)22-14-23(18-5-4-6-19(28)13-18)33(32-22)27-31-26(35)24(36-27)15-25(34)30-21-8-3-2-7-20(21)29/h2-13,23-24H,14-15H2,1H3,(H,30,34).
What are the key properties of N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?
N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 504.56 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[2-[3-(3-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 22547956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).