(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C28H29ClF3N3O4 — CID 67325908

About (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67325908) has the molecular formula C28H29ClF3N3O4 and a molecular weight of 564.00 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 67325908
• Molecular Formula: C28H29ClF3N3O4
• Molecular Weight: 564.00 g/mol
• Exact Mass: 563.18
• IUPAC Name: (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3CC3(F)F)CC2)CNC[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H29ClF3N3O4/c1-34(26(38)39-21-8-6-20(30)7-9-21)27(16-33-15-23(27)17-2-4-19(29)5-3-17)24(36)18-10-12-35(13-11-18)25(37)22-14-28(22,31)32/h2-9,18,22-23,33H,10-16H2,1H3/t22?,23-,27+/m0/s1
• InChIKey: FTVOVKRMEYOPGA-ROHDMLMOSA-N
• XLogP: 4.50
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.00
LogP ≤ 5	4.50
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-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67325908) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3CC3(F)F)CC2)CNC[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is FTVOVKRMEYOPGA-ROHDMLMOSA-N. The full InChI is InChI=1S/C28H29ClF3N3O4/c1-34(26(38)39-21-8-6-20(30)7-9-21)27(16-33-15-23(27)17-2-4-19(29)5-3-17)24(36)18-10-12-35(13-11-18)25(37)22-14-28(22,31)32/h2-9,18,22-23,33H,10-16H2,1H3/t22?,23-,27+/m0/s1.

What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 564.00 g/mol, XLogP of 4.50, 6 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-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67325908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).