2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C30H36ClFN2O4 — CID 124953199

IUPAC2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)C2(c3ccc(F)cc3)CCCC2)C1)N1CCOCC1
InChIInChI=1S/C30H36ClFN2O4/c31-24-6-10-26(11-7-24)38-22-29(20-27(35)33-16-18-37-19-17-33)12-3-15-34(21-29)28(36)30(13-1-2-14-30)23-4-8-25(32)9-5-23/h4-11H,1-3,12-22H2/t29-/m1/s1
InChIKeyDTVMKWFQCOOUJP-GDLZYMKVSA-N
MW543.08 g/mol
LogP5.23
Rot. Bonds7

About 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 124953199) has the molecular formula C30H36ClFN2O4 and a molecular weight of 543.08 g/mol. Its IUPAC name is 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID124953199
Molecular FormulaC30H36ClFN2O4
Molecular Weight543.08 g/mol
Exact Mass542.23
IUPAC Name2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)C2(c3ccc(F)cc3)CCCC2)C1)N1CCOCC1
InChIInChI=1S/C30H36ClFN2O4/c31-24-6-10-26(11-7-24)38-22-29(20-27(35)33-16-18-37-19-17-33)12-3-15-34(21-29)28(36)30(13-1-2-14-30)23-4-8-25(32)9-5-23/h4-11H,1-3,12-22H2/t29-/m1/s1
InChIKeyDTVMKWFQCOOUJP-GDLZYMKVSA-N
XLogP5.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.08
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorobenzoyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080741
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124990225
2-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080728
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-N-methylacetamide
CID 124971784
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[1-(2,4-difluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080289
2-(2-chloro-6-fluorophenyl)-1-[3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]ethanone
CID 110080323
2-(3-chlorophenyl)-1-[3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]ethanone
CID 110080328
2-[(3R)-1-benzoyl-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124946304
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080774
2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124977004

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 124953199) is 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone is O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)C2(c3ccc(F)cc3)CCCC2)C1)N1CCOCC1.
What is the InChIKey of 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is DTVMKWFQCOOUJP-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H36ClFN2O4/c31-24-6-10-26(11-7-24)38-22-29(20-27(35)33-16-18-37-19-17-33)12-3-15-34(21-29)28(36)30(13-1-2-14-30)23-4-8-25(32)9-5-23/h4-11H,1-3,12-22H2/t29-/m1/s1.
What are the key properties of 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 543.08 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 124953199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).