(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate

C32H32ClFN4O3 — CID 57414487

About (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 57414487) has the molecular formula C32H32ClFN4O3 and a molecular weight of 575.08 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 57414487
• Molecular Formula: C32H32ClFN4O3
• Molecular Weight: 575.08 g/mol
• Exact Mass: 574.21
• IUPAC Name: (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCN(c3ccc(C#N)cc3)CC2)C[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H32ClFN4O3/c1-32(36(2)31(40)41-28-13-9-26(34)10-14-28)21-38(20-29(32)23-5-7-25(33)8-6-23)30(39)24-15-17-37(18-16-24)27-11-3-22(19-35)4-12-27/h3-14,24,29H,15-18,20-21H2,1-2H3/t29-,32+/m1/s1
• InChIKey: ASCLKPXIARRCAB-PPTMTGTBSA-N
• XLogP: 6.08
• TPSA: 76.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.08
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate (CID 57414487) is (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate.

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

The canonical SMILES for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@@]1(C)CN(C(=O)C2CCN(c3ccc(C#N)cc3)CC2)C[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is ASCLKPXIARRCAB-PPTMTGTBSA-N. The full InChI is InChI=1S/C32H32ClFN4O3/c1-32(36(2)31(40)41-28-13-9-26(34)10-14-28)21-38(20-29(32)23-5-7-25(33)8-6-23)30(39)24-15-17-37(18-16-24)27-11-3-22(19-35)4-12-27/h3-14,24,29H,15-18,20-21H2,1-2H3/t29-,32+/m1/s1.

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

(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 575.08 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 57414487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).