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

C32H36ClFN4O4 — CID 75989139

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

(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-[5-(1-hydroxyethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 75989139) has the molecular formula C32H36ClFN4O4 and a molecular weight of 595.12 g/mol. Its IUPAC name is (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-[5-(1-hydroxyethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-[5-(1-hydroxyethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
• PubChem CID: 75989139
• Molecular Formula: C32H36ClFN4O4
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.24
• IUPAC Name: (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-[5-(1-hydroxyethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)Oc1ccc(F)cc1)C1CN(C(=O)C2CCN(c3ccc(C(C)O)cn3)CC2)CC1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H36ClFN4O4/c1-3-38(32(41)42-27-11-9-26(34)10-12-27)29-20-37(19-28(29)22-4-7-25(33)8-5-22)31(40)23-14-16-36(17-15-23)30-13-6-24(18-35-30)21(2)39/h4-13,18,21,23,28-29,39H,3,14-17,19-20H2,1-2H3
• InChIKey: TXIKULUYOUEHLY-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-[5-(1-hydroxyethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 75989139) is (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-[5-(1-hydroxyethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

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

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

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

The InChIKey is TXIKULUYOUEHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN4O4/c1-3-38(32(41)42-27-11-9-26(34)10-12-27)29-20-37(19-28(29)22-4-7-25(33)8-5-22)31(40)23-14-16-36(17-15-23)30-13-6-24(18-35-30)21(2)39/h4-13,18,21,23,28-29,39H,3,14-17,19-20H2,1-2H3.

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

(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-[5-(1-hydroxyethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 595.12 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 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-(1-hydroxyethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 75989139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).