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

C31H28ClFN6O3 — CID 75988570

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

(4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 75988570) has the molecular formula C31H28ClFN6O3 and a molecular weight of 587.06 g/mol. Its IUPAC name is (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 75988570
• Molecular Formula: C31H28ClFN6O3
• Molecular Weight: 587.06 g/mol
• Exact Mass: 586.19
• IUPAC Name: (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)Oc1ccc(C#N)cc1F)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H28ClFN6O3/c1-37(31(41)42-28-8-2-20(15-34)14-26(28)33)27-19-39(18-25(27)22-4-6-24(32)7-5-22)30(40)23-10-12-38(13-11-23)29-9-3-21(16-35)17-36-29/h2-9,14,17,23,25,27H,10-13,18-19H2,1H3
• InChIKey: AAHNQKXKVHTPIW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 113.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.06
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 75988570) is (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

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

The canonical SMILES for (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(C#N)cc1F)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(Cl)cc1.

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

The InChIKey is AAHNQKXKVHTPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O3/c1-37(31(41)42-28-8-2-20(15-34)14-26(28)33)27-19-39(18-25(27)22-4-6-24(32)7-5-22)30(40)23-10-12-38(13-11-23)29-9-3-21(16-35)17-36-29/h2-9,14,17,23,25,27H,10-13,18-19H2,1H3.

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

(4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 587.06 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 75988570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).