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2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C27H31ClF2N2O3 — CID 124959001

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

IUPAC2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CCCN(C(=O)c3c(F)cccc3F)C2)ccc1Cl
InChIInChI=1S/C27H31ClF2N2O3/c1-19-15-20(9-10-21(19)28)35-18-27(16-24(33)31-12-3-2-4-13-31)11-6-14-32(17-27)26(34)25-22(29)7-5-8-23(25)30/h5,7-10,15H,2-4,6,11-14,16-18H2,1H3/t27-/m1/s1
InChIKeyGJZBPUQMKHLRLM-HHHXNRCGSA-N
MW505.01 g/mol
LogP5.63
Rot. Bonds6

About 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 124959001) has the molecular formula C27H31ClF2N2O3 and a molecular weight of 505.01 g/mol. Its IUPAC name is 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID124959001
Molecular FormulaC27H31ClF2N2O3
Molecular Weight505.01 g/mol
Exact Mass504.20
IUPAC Name2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CCCN(C(=O)c3c(F)cccc3F)C2)ccc1Cl
InChIInChI=1S/C27H31ClF2N2O3/c1-19-15-20(9-10-21(19)28)35-18-27(16-24(33)31-12-3-2-4-13-31)11-6-14-32(17-27)26(34)25-22(29)7-5-8-23(25)30/h5,7-10,15H,2-4,6,11-14,16-18H2,1H3/t27-/m1/s1
InChIKeyGJZBPUQMKHLRLM-HHHXNRCGSA-N
XLogP5.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 124959001) is 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone is Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CCCN(C(=O)c3c(F)cccc3F)C2)ccc1Cl.
What is the InChIKey of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is GJZBPUQMKHLRLM-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H31ClF2N2O3/c1-19-15-20(9-10-21(19)28)35-18-27(16-24(33)31-12-3-2-4-13-31)11-6-14-32(17-27)26(34)25-22(29)7-5-8-23(25)30/h5,7-10,15H,2-4,6,11-14,16-18H2,1H3/t27-/m1/s1.
What are the key properties of 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 505.01 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124959001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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