[(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate

C28H25ClF6N4O3 — CID 140609248

About [(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate

[(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 140609248) has the molecular formula C28H25ClF6N4O3 and a molecular weight of 614.97 g/mol. Its IUPAC name is [(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 140609248
• Molecular Formula: C28H25ClF6N4O3
• Molecular Weight: 614.97 g/mol
• Exact Mass: 614.15
• IUPAC Name: [(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(C2CCN(C(=O)[C@@H]3CN(OC(=O)C(F)(F)F)C[C@H]3c3ccc(F)cc3F)CC2)nn1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H25ClF6N4O3/c1-15-10-25(36-39(15)18-3-5-23(31)22(29)12-18)16-6-8-37(9-7-16)26(40)21-14-38(42-27(41)28(33,34)35)13-20(21)19-4-2-17(30)11-24(19)32/h2-5,10-12,16,20-21H,6-9,13-14H2,1H3/t20-,21+/m0/s1
• InChIKey: HCDUVCSABATWHR-LEWJYISDSA-N
• XLogP: 5.69
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.97
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate (CID 140609248) is [(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate is Cc1cc(C2CCN(C(=O)[C@@H]3CN(OC(=O)C(F)(F)F)C[C@H]3c3ccc(F)cc3F)CC2)nn1-c1ccc(F)c(Cl)c1.

What is the InChIKey of [(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is HCDUVCSABATWHR-LEWJYISDSA-N. The full InChI is InChI=1S/C28H25ClF6N4O3/c1-15-10-25(36-39(15)18-3-5-23(31)22(29)12-18)16-6-8-37(9-7-16)26(40)21-14-38(42-27(41)28(33,34)35)13-20(21)19-4-2-17(30)11-24(19)32/h2-5,10-12,16,20-21H,6-9,13-14H2,1H3/t20-,21+/m0/s1.

What are the key properties of [(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?

[(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 614.97 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140609248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).