ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate

C31H34FN3O5 — CID 19689836

About ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate

ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate (PubChem CID 19689836) has the molecular formula C31H34FN3O5 and a molecular weight of 547.63 g/mol. Its IUPAC name is ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate
• PubChem CID: 19689836
• Molecular Formula: C31H34FN3O5
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.25
• IUPAC Name: ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2OC)cc1
• InChI: InChI=1S/C31H34FN3O5/c1-3-40-31(38)33-26-14-10-24(11-15-26)30(37)35(27-6-4-5-7-28(27)39-2)21-20-34-18-16-23(17-19-34)29(36)22-8-12-25(32)13-9-22/h4-15,23H,3,16-21H2,1-2H3,(H,33,38)
• InChIKey: DVRYXTSPRQTMJX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate?

The IUPAC name of ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate (CID 19689836) is ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate.

What is the SMILES notation for ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate?

The canonical SMILES for ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate is CCOC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2OC)cc1.

What is the InChIKey of ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate?

The InChIKey is DVRYXTSPRQTMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O5/c1-3-40-31(38)33-26-14-10-24(11-15-26)30(37)35(27-6-4-5-7-28(27)39-2)21-20-34-18-16-23(17-19-34)29(36)22-8-12-25(32)13-9-22/h4-15,23H,3,16-21H2,1-2H3,(H,33,38).

What are the key properties of ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate?

ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate has a molecular weight of 547.63 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 19689836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).