4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C28H31ClF3N5O3 — CID 76753203

About 4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 76753203) has the molecular formula C28H31ClF3N5O3 and a molecular weight of 578.04 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 76753203
• Molecular Formula: C28H31ClF3N5O3
• Molecular Weight: 578.04 g/mol
• Exact Mass: 577.21
• IUPAC Name: 4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OCCCC(F)(F)F)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H31ClF3N5O3/c1-35(27(39)40-14-2-11-28(30,31)32)24-18-37(17-23(24)20-4-6-22(29)7-5-20)26(38)21-9-12-36(13-10-21)25-8-3-19(15-33)16-34-25/h3-8,16,21,23-24H,2,9-14,17-18H2,1H3
• InChIKey: UVYGFFJHHXEHJX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 89.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.04
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of 4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 76753203) is 4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for 4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for 4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OCCCC(F)(F)F)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(Cl)cc1.

What is the InChIKey of 4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is UVYGFFJHHXEHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N5O3/c1-35(27(39)40-14-2-11-28(30,31)32)24-18-37(17-23(24)20-4-6-22(29)7-5-20)26(38)21-9-12-36(13-10-21)25-8-3-19(15-33)16-34-25/h3-8,16,21,23-24H,2,9-14,17-18H2,1H3.

What are the key properties of 4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 578.04 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 76753203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).