(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

C31H30ClF3N4O4 — CID 53247362

About (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 53247362) has the molecular formula C31H30ClF3N4O4 and a molecular weight of 615.05 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
• PubChem CID: 53247362
• Molecular Formula: C31H30ClF3N4O4
• Molecular Weight: 615.05 g/mol
• Exact Mass: 614.19
• IUPAC Name: (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(=O)c3ccc(F)cn3)CC2)C[C@H]1c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C31H30ClF3N4O4/c1-2-39(31(42)43-23-7-4-21(33)5-8-23)28-18-38(17-24(28)20-3-9-25(32)26(35)15-20)29(40)19-11-13-37(14-12-19)30(41)27-10-6-22(34)16-36-27/h3-10,15-16,19,24,28H,2,11-14,17-18H2,1H3/t24-,28+/m0/s1
• InChIKey: TXSPZUXEGDDBOU-RBJSKKJNSA-N
• XLogP: 5.52
• TPSA: 83.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.05
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 53247362) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

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

The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(=O)c3ccc(F)cn3)CC2)C[C@H]1c1ccc(Cl)c(F)c1.

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

The InChIKey is TXSPZUXEGDDBOU-RBJSKKJNSA-N. The full InChI is InChI=1S/C31H30ClF3N4O4/c1-2-39(31(42)43-23-7-4-21(33)5-8-23)28-18-38(17-24(28)20-3-9-25(32)26(35)15-20)29(40)19-11-13-37(14-12-19)30(41)27-10-6-22(34)16-36-27/h3-10,15-16,19,24,28H,2,11-14,17-18H2,1H3/t24-,28+/m0/s1.

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

(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 615.05 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 53247362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).