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2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone

C32H40ClFN2O3 — CID 110080576

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)ccc1Cl
InChIInChI=1S/C32H40ClFN2O3/c1-24-21-25(11-12-27(24)33)39-23-31(22-29(37)35-17-7-2-8-18-35)15-19-36(20-16-31)30(38)32(13-5-6-14-32)26-9-3-4-10-28(26)34/h3-4,9-12,21H,2,5-8,13-20,22-23H2,1H3
InChIKeyDEIDBYYYLADRGS-UHFFFAOYSA-N
MW555.13 g/mol
LogP6.69
Rot. Bonds7

About 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 110080576) has the molecular formula C32H40ClFN2O3 and a molecular weight of 555.13 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID110080576
Molecular FormulaC32H40ClFN2O3
Molecular Weight555.13 g/mol
Exact Mass554.27
IUPAC Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)ccc1Cl
InChIInChI=1S/C32H40ClFN2O3/c1-24-21-25(11-12-27(24)33)39-23-31(22-29(37)35-17-7-2-8-18-35)15-19-36(20-16-31)30(38)32(13-5-6-14-32)26-9-3-4-10-28(26)34/h3-4,9-12,21H,2,5-8,13-20,22-23H2,1H3
InChIKeyDEIDBYYYLADRGS-UHFFFAOYSA-N
XLogP6.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.13
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone (CID 110080576) is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone is Cc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is DEIDBYYYLADRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClFN2O3/c1-24-21-25(11-12-27(24)33)39-23-31(22-29(37)35-17-7-2-8-18-35)15-19-36(20-16-31)30(38)32(13-5-6-14-32)26-9-3-4-10-28(26)34/h3-4,9-12,21H,2,5-8,13-20,22-23H2,1H3.
What are the key properties of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 555.13 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110080576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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