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

C29H27Cl2FN6O2S — CID 166353769

IUPAC3-[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
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCC(N2CCC(n3cc(-c4cc(Cl)cc(Cl)c4)nn3)C2=O)CC1
InChIInChI=1S/C29H27Cl2FN6O2S/c1-17-27(41-26(33-17)12-18-2-4-22(32)5-3-18)29(40)36-9-6-23(7-10-36)37-11-8-25(28(37)39)38-16-24(34-35-38)19-13-20(30)15-21(31)14-19/h2-5,13-16,23,25H,6-12H2,1H3
InChIKeyYGKYGOPJDDQHJO-UHFFFAOYSA-N
MW613.55 g/mol
LogP5.82
Rot. Bonds6

About 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

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 (PubChem CID 166353769) has the molecular formula C29H27Cl2FN6O2S and a molecular weight of 613.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166353769
Molecular FormulaC29H27Cl2FN6O2S
Molecular Weight613.55 g/mol
Exact Mass612.13
IUPAC Name3-[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
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCC(N2CCC(n3cc(-c4cc(Cl)cc(Cl)c4)nn3)C2=O)CC1
InChIInChI=1S/C29H27Cl2FN6O2S/c1-17-27(41-26(33-17)12-18-2-4-22(32)5-3-18)29(40)36-9-6-23(7-10-36)37-11-8-25(28(37)39)38-16-24(34-35-38)19-13-20(30)15-21(31)14-19/h2-5,13-16,23,25H,6-12H2,1H3
InChIKeyYGKYGOPJDDQHJO-UHFFFAOYSA-N
XLogP5.82
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCC(N2CCC(n3cc(-c4cc(Cl)cc(Cl)c4)nn3)C2=O)CC1.
What is the InChIKey of 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?
The InChIKey is YGKYGOPJDDQHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2FN6O2S/c1-17-27(41-26(33-17)12-18-2-4-22(32)5-3-18)29(40)36-9-6-23(7-10-36)37-11-8-25(28(37)39)38-16-24(34-35-38)19-13-20(30)15-21(31)14-19/h2-5,13-16,23,25H,6-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 613.55 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166353769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).