(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

C30H33ClF3N3O4 — CID 67247683

About (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 67247683) has the molecular formula C30H33ClF3N3O4 and a molecular weight of 592.06 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
• PubChem CID: 67247683
• Molecular Formula: C30H33ClF3N3O4
• Molecular Weight: 592.06 g/mol
• Exact Mass: 591.21
• IUPAC Name: (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3CC(F)(F)C3)CC2)CNC[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H33ClF3N3O4/c1-2-37(28(40)41-24-9-7-23(32)8-10-24)30(18-35-17-25(30)19-3-5-22(31)6-4-19)26(38)20-11-13-36(14-12-20)27(39)21-15-29(33,34)16-21/h3-10,20-21,25,35H,2,11-18H2,1H3/t25-,30+/m0/s1
• InChIKey: YKUKWHCQEARDLG-SETSBSEESA-N
• XLogP: 5.28
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.06
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?

The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 67247683) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

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

The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3CC(F)(F)C3)CC2)CNC[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?

The InChIKey is YKUKWHCQEARDLG-SETSBSEESA-N. The full InChI is InChI=1S/C30H33ClF3N3O4/c1-2-37(28(40)41-24-9-7-23(32)8-10-24)30(18-35-17-25(30)19-3-5-22(31)6-4-19)26(38)20-11-13-36(14-12-20)27(39)21-15-29(33,34)16-21/h3-10,20-21,25,35H,2,11-18H2,1H3/t25-,30+/m0/s1.

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

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 592.06 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 67247683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).