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

C31H34ClFN4O4 — CID 123603684

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

(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methoxy-2-pyridinyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 123603684) has the molecular formula C31H34ClFN4O4 and a molecular weight of 581.09 g/mol. Its IUPAC name is (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methoxy-2-pyridinyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methoxy-2-pyridinyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 123603684
• Molecular Formula: C31H34ClFN4O4
• Molecular Weight: 581.09 g/mol
• Exact Mass: 580.23
• IUPAC Name: (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methoxy-2-pyridinyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate
• SMILES: COc1ccc(N2CCC(C(=O)N3CC(c4ccc(Cl)cc4)C(C)(N(C)C(=O)Oc4ccc(F)cc4)C3)CC2)nc1
• InChI: InChI=1S/C31H34ClFN4O4/c1-31(35(2)30(39)41-25-10-8-24(33)9-11-25)20-37(19-27(31)21-4-6-23(32)7-5-21)29(38)22-14-16-36(17-15-22)28-13-12-26(40-3)18-34-28/h4-13,18,22,27H,14-17,19-20H2,1-3H3
• InChIKey: SHFSHBJOBYAGQB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 75.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.09
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methoxy-2-pyridinyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methoxy-2-pyridinyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate (CID 123603684) is (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methoxy-2-pyridinyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate.

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

The canonical SMILES for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methoxy-2-pyridinyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate is COc1ccc(N2CCC(C(=O)N3CC(c4ccc(Cl)cc4)C(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-methoxy-2-pyridinyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is SHFSHBJOBYAGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN4O4/c1-31(35(2)30(39)41-25-10-8-24(33)9-11-25)20-37(19-27(31)21-4-6-23(32)7-5-21)29(38)22-14-16-36(17-15-22)28-13-12-26(40-3)18-34-28/h4-13,18,22,27H,14-17,19-20H2,1-3H3.

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

(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methoxy-2-pyridinyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 581.09 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methoxy-2-pyridinyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 123603684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).