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

C27H22F2N4O2S — CID 92683415

IUPACN-(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
SMILESCc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C27H22F2N4O2S/c1-16-8-10-17(11-9-16)22-14-23(18-4-2-5-19(28)12-18)33(32-22)27-31-26(35)24(36-27)15-25(34)30-21-7-3-6-20(29)13-21/h2-13,23-24H,14-15H2,1H3,(H,30,34)/t23-,24+/m1/s1
InChIKeyRRHXIYFNPQWTTG-RPWUZVMVSA-N
MW504.56 g/mol
LogP5.45
Rot. Bonds5

About 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

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 (PubChem CID 92683415) has the molecular formula C27H22F2N4O2S and a molecular weight of 504.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID92683415
Molecular FormulaC27H22F2N4O2S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC NameN-(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
SMILESCc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C27H22F2N4O2S/c1-16-8-10-17(11-9-16)22-14-23(18-4-2-5-19(28)12-18)33(32-22)27-31-26(35)24(36-27)15-25(34)30-21-7-3-6-20(29)13-21/h2-13,23-24H,14-15H2,1H3,(H,30,34)/t23-,24+/m1/s1
InChIKeyRRHXIYFNPQWTTG-RPWUZVMVSA-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)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 92683218
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
N-(3-fluorophenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 92683135
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
2-[2-[3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methylphenyl)acetamide
CID 22548089
N-(3-chlorophenyl)-2-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22524019
2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 28984597
N-(3,5-dimethylphenyl)-2-[(5R)-2-[(3R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984603
2-[(5R)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide
CID 98270217
2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide
CID 98270497
2-[2-[3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-chlorophenyl)acetamide
CID 22547923

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3cccc(F)c3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is RRHXIYFNPQWTTG-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H22F2N4O2S/c1-16-8-10-17(11-9-16)22-14-23(18-4-2-5-19(28)12-18)33(32-22)27-31-26(35)24(36-27)15-25(34)30-21-7-3-6-20(29)13-21/h2-13,23-24H,14-15H2,1H3,(H,30,34)/t23-,24+/m1/s1.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 92683415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).