[4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone

C24H26ClFN2O3 — CID 53150088

IUPAC[4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCC2CCCN(C(=O)c3cc(F)ccc3Cl)C2)cc1)N1CCCC1
InChIInChI=1S/C24H26ClFN2O3/c25-22-10-7-19(26)14-21(22)24(30)28-13-3-4-17(15-28)16-31-20-8-5-18(6-9-20)23(29)27-11-1-2-12-27/h5-10,14,17H,1-4,11-13,15-16H2
InChIKeyGTSMNRLEYSZNCJ-UHFFFAOYSA-N
MW444.93 g/mol
LogP4.65
Rot. Bonds5

About [4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone

[4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 53150088) has the molecular formula C24H26ClFN2O3 and a molecular weight of 444.93 g/mol. Its IUPAC name is [4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID53150088
Molecular FormulaC24H26ClFN2O3
Molecular Weight444.93 g/mol
Exact Mass444.16
IUPAC Name[4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCC2CCCN(C(=O)c3cc(F)ccc3Cl)C2)cc1)N1CCCC1
InChIInChI=1S/C24H26ClFN2O3/c25-22-10-7-19(26)14-21(22)24(30)28-13-3-4-17(15-28)16-31-20-8-5-18(6-9-20)23(29)27-11-1-2-12-27/h5-10,14,17H,1-4,11-13,15-16H2
InChIKeyGTSMNRLEYSZNCJ-UHFFFAOYSA-N
XLogP4.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone (CID 53150088) is [4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(OCC2CCCN(C(=O)c3cc(F)ccc3Cl)C2)cc1)N1CCCC1.
What is the InChIKey of [4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is GTSMNRLEYSZNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O3/c25-22-10-7-19(26)14-21(22)24(30)28-13-3-4-17(15-28)16-31-20-8-5-18(6-9-20)23(29)27-11-1-2-12-27/h5-10,14,17H,1-4,11-13,15-16H2.
What are the key properties of [4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 444.93 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2-chloro-5-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53150088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).