3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one

C31H31ClF2N6O2S — CID 166344456

IUPAC3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCc1cc(F)ccc1-c1nc(C(C)(C)C(=O)N2CCC(N3CCC(n4cc(-c5ccc(Cl)c(F)c5)nn4)C3=O)CC2)cs1
InChIInChI=1S/C31H31ClF2N6O2S/c1-18-14-20(33)5-6-22(18)28-35-27(17-43-28)31(2,3)30(42)38-11-8-21(9-12-38)39-13-10-26(29(39)41)40-16-25(36-37-40)19-4-7-23(32)24(34)15-19/h4-7,14-17,21,26H,8-13H2,1-3H3
InChIKeyYEILQJYJYFVIDH-UHFFFAOYSA-N
MW625.15 g/mol
LogP6.05
Rot. Bonds6

About 3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one

3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 166344456) has the molecular formula C31H31ClF2N6O2S and a molecular weight of 625.15 g/mol. Its IUPAC name is 3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID166344456
Molecular FormulaC31H31ClF2N6O2S
Molecular Weight625.15 g/mol
Exact Mass624.19
IUPAC Name3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCc1cc(F)ccc1-c1nc(C(C)(C)C(=O)N2CCC(N3CCC(n4cc(-c5ccc(Cl)c(F)c5)nn4)C3=O)CC2)cs1
InChIInChI=1S/C31H31ClF2N6O2S/c1-18-14-20(33)5-6-22(18)28-35-27(17-43-28)31(2,3)30(42)38-11-8-21(9-12-38)39-13-10-26(29(39)41)40-16-25(36-37-40)19-4-7-23(32)24(34)15-19/h4-7,14-17,21,26H,8-13H2,1-3H3
InChIKeyYEILQJYJYFVIDH-UHFFFAOYSA-N
XLogP6.05
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.15
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one with MolForge

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Related Compounds

2-{2-[4-(4-Chlorophenyl)-1,3-thiazol-2-YL]-1H-pyrrol-1-YL}-1-[4-(4-fluorophenyl)piperazin-1-YL]ethan-1-one
CID 50836465
2-{2-[4-(4-Chlorophenyl)-1,3-thiazol-2-YL]-1H-pyrrol-1-YL}-1-[4-(2-fluorophenyl)piperazin-1-YL]ethan-1-one
CID 50836530
2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-[2-[1-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]propan-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 166344127
1-[1-[2-(2,4-Dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]pyrrolidin-2-one
CID 166344296
1-[[1-[(2,4-Dichlorophenyl)methyl]triazol-4-yl]methyl]-4-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperazin-2-one
CID 166344948
4-[2-(2,6-Dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one
CID 166346829
1-(4-Chlorophenyl)-3-[[1-[1-[2-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-3-yl]triazol-4-yl]methyl]urea
CID 166347499
3-[4-(3,5-Dichlorophenyl)triazol-1-yl]-1-[1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 166353769
2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-1-[(3R,5S)-4-[[1-[(1R)-1-(2-fluorophenyl)propyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one
CID 166353817
2-[2-(2-Chloro-6-fluorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[3-propan-2-yl-3-[[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 167808029
2-(2-chloro-6-fluorophenyl)-N-[1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethyl]-2-piperidin-1-ylacetamide
CID 167954600
[4-(4-Chlorophenyl)-1-methylpyrazol-3-yl]-[2-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methanone
CID 69373823

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one (CID 166344456) is 3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one is Cc1cc(F)ccc1-c1nc(C(C)(C)C(=O)N2CCC(N3CCC(n4cc(-c5ccc(Cl)c(F)c5)nn4)C3=O)CC2)cs1.
What is the InChIKey of 3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is YEILQJYJYFVIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N6O2S/c1-18-14-20(33)5-6-22(18)28-35-27(17-43-28)31(2,3)30(42)38-11-8-21(9-12-38)39-13-10-26(29(39)41)40-16-25(36-37-40)19-4-7-23(32)24(34)15-19/h4-7,14-17,21,26H,8-13H2,1-3H3.
What are the key properties of 3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one?
3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 625.15 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 166344456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).