(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C30H32ClFN4O3 — CID 76753358

About (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 76753358) has the molecular formula C30H32ClFN4O3 and a molecular weight of 551.06 g/mol. Its IUPAC name is (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 76753358
• Molecular Formula: C30H32ClFN4O3
• Molecular Weight: 551.06 g/mol
• Exact Mass: 550.21
• IUPAC Name: (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: Cc1ccc(N2CCC(C(=O)N3CC(c4ccc(Cl)cc4)C(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)nc1
• InChI: InChI=1S/C30H32ClFN4O3/c1-20-3-12-28(33-17-20)35-15-13-22(14-16-35)29(37)36-18-26(21-4-6-23(31)7-5-21)27(19-36)34(2)30(38)39-25-10-8-24(32)9-11-25/h3-12,17,22,26-27H,13-16,18-19H2,1-2H3
• InChIKey: JDLCQOWJWUOLKM-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.06
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-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 76753358) is (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is Cc1ccc(N2CCC(C(=O)N3CC(c4ccc(Cl)cc4)C(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)nc1.

What is the InChIKey of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is JDLCQOWJWUOLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O3/c1-20-3-12-28(33-17-20)35-15-13-22(14-16-35)29(37)36-18-26(21-4-6-23(31)7-5-21)27(19-36)34(2)30(38)39-25-10-8-24(32)9-11-25/h3-12,17,22,26-27H,13-16,18-19H2,1-2H3.

What are the key properties of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 551.06 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 76753358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).