4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C27H35ClF3N3O4 — CID 67324755

About 4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67324755) has the molecular formula C27H35ClF3N3O4 and a molecular weight of 558.04 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 67324755
• Molecular Formula: C27H35ClF3N3O4
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.23
• IUPAC Name: 4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OCCCC(F)(F)F)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H35ClF3N3O4/c1-25(11-12-25)23(36)34-13-8-19(9-14-34)22(35)26(33(2)24(37)38-15-3-10-27(29,30)31)17-32-16-21(26)18-4-6-20(28)7-5-18/h4-7,19,21,32H,3,8-17H2,1-2H3/t21-,26+/m1/s1
• InChIKey: BPDFNRCRUBGGLO-RLWLMLJZSA-N
• XLogP: 4.78
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of 4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67324755) is 4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for 4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for 4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OCCCC(F)(F)F)[C@@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of 4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is BPDFNRCRUBGGLO-RLWLMLJZSA-N. The full InChI is InChI=1S/C27H35ClF3N3O4/c1-25(11-12-25)23(36)34-13-8-19(9-14-34)22(35)26(33(2)24(37)38-15-3-10-27(29,30)31)17-32-16-21(26)18-4-6-20(28)7-5-18/h4-7,19,21,32H,3,8-17H2,1-2H3/t21-,26+/m1/s1.

What are the key properties of 4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 558.04 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluorobutyl N-[(3R,4S)-4-(4-chlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67324755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).