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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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).