5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

C32H39ClF2N6O2 — CID 166344482

IUPAC5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC1CC(c2cn(CCN(C)Cc3cccc(F)c3)nn2)CCN1C(=O)C1CC(=O)N(C(C)C)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C32H39ClF2N6O2/c1-20(2)41-30(42)17-26(31(41)24-8-9-27(33)28(35)16-24)32(43)40-11-10-23(14-21(40)3)29-19-39(37-36-29)13-12-38(4)18-22-6-5-7-25(34)15-22/h5-9,15-16,19-21,23,26,31H,10-14,17-18H2,1-4H3
InChIKeyPNYCGTKKRPRVOT-UHFFFAOYSA-N
MW613.15 g/mol
LogP5.43
Rot. Bonds9

About 5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 166344482) has the molecular formula C32H39ClF2N6O2 and a molecular weight of 613.15 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID166344482
Molecular FormulaC32H39ClF2N6O2
Molecular Weight613.15 g/mol
Exact Mass612.28
IUPAC Name5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC1CC(c2cn(CCN(C)Cc3cccc(F)c3)nn2)CCN1C(=O)C1CC(=O)N(C(C)C)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C32H39ClF2N6O2/c1-20(2)41-30(42)17-26(31(41)24-8-9-27(33)28(35)16-24)32(43)40-11-10-23(14-21(40)3)29-19-39(37-36-29)13-12-38(4)18-22-6-5-7-25(34)15-22/h5-9,15-16,19-21,23,26,31H,10-14,17-18H2,1-4H3
InChIKeyPNYCGTKKRPRVOT-UHFFFAOYSA-N
XLogP5.43
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.15
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (CID 166344482) is 5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is CC1CC(c2cn(CCN(C)Cc3cccc(F)c3)nn2)CCN1C(=O)C1CC(=O)N(C(C)C)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is PNYCGTKKRPRVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClF2N6O2/c1-20(2)41-30(42)17-26(31(41)24-8-9-27(33)28(35)16-24)32(43)40-11-10-23(14-21(40)3)29-19-39(37-36-29)13-12-38(4)18-22-6-5-7-25(34)15-22/h5-9,15-16,19-21,23,26,31H,10-14,17-18H2,1-4H3.
What are the key properties of 5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 613.15 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-4-[4-[1-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 166344482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).