2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone

C25H33ClF2N2O4 — CID 124991164

IUPAC2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)C2CCC(F)(F)CC2)C1)N1CCOCC1
InChIInChI=1S/C25H33ClF2N2O4/c26-20-3-1-4-21(15-20)34-18-24(16-22(31)29-11-13-33-14-12-29)7-2-10-30(17-24)23(32)19-5-8-25(27,28)9-6-19/h1,3-4,15,19H,2,5-14,16-18H2/t24-/m0/s1
InChIKeyPHBUGNJYQURUKO-DEOSSOPVSA-N
MW499.00 g/mol
LogP4.40
Rot. Bonds6

About 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 124991164) has the molecular formula C25H33ClF2N2O4 and a molecular weight of 499.00 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID124991164
Molecular FormulaC25H33ClF2N2O4
Molecular Weight499.00 g/mol
Exact Mass498.21
IUPAC Name2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)C2CCC(F)(F)CC2)C1)N1CCOCC1
InChIInChI=1S/C25H33ClF2N2O4/c26-20-3-1-4-21(15-20)34-18-24(16-22(31)29-11-13-33-14-12-29)7-2-10-30(17-24)23(32)19-5-8-25(27,28)9-6-19/h1,3-4,15,19H,2,5-14,16-18H2/t24-/m0/s1
InChIKeyPHBUGNJYQURUKO-DEOSSOPVSA-N
XLogP4.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-3-[(3-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124997157
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125016775
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124966929
5-amino-1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]pentan-1-one
CID 124968059
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone
CID 125019912
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-N-methylacetamide
CID 110079046
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081704
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078169
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 125023568
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 125023569
2-[3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110164631
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]acetamide
CID 124956229

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone (CID 124991164) is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone is O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)C2CCC(F)(F)CC2)C1)N1CCOCC1.
What is the InChIKey of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is PHBUGNJYQURUKO-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H33ClF2N2O4/c26-20-3-1-4-21(15-20)34-18-24(16-22(31)29-11-13-33-14-12-29)7-2-10-30(17-24)23(32)19-5-8-25(27,28)9-6-19/h1,3-4,15,19H,2,5-14,16-18H2/t24-/m0/s1.
What are the key properties of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 499.00 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 124991164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).