2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C24H31ClN4O4 — CID 110164628

IUPAC2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(C)n(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C24H31ClN4O4/c1-17-13-18(2)29(26-17)16-24(31)28-8-7-22(33-21-5-3-20(25)4-6-21)19(15-28)14-23(30)27-9-11-32-12-10-27/h3-6,13,19,22H,7-12,14-16H2,1-2H3/t19-,22-/m0/s1
InChIKeyCXUACSHJFOPJSJ-UGKGYDQZSA-N
MW474.99 g/mol
LogP2.70
Rot. Bonds6

About 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 110164628) has the molecular formula C24H31ClN4O4 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID110164628
Molecular FormulaC24H31ClN4O4
Molecular Weight474.99 g/mol
Exact Mass474.20
IUPAC Name2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCc1cc(C)n(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C24H31ClN4O4/c1-17-13-18(2)29(26-17)16-24(31)28-8-7-22(33-21-5-3-20(25)4-6-21)19(15-28)14-23(30)27-9-11-32-12-10-27/h3-6,13,19,22H,7-12,14-16H2,1-2H3/t19-,22-/m0/s1
InChIKeyCXUACSHJFOPJSJ-UGKGYDQZSA-N
XLogP2.70
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078151
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078162
N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 110078120
2-[(3S,4S)-1-[2-(3-chlorophenyl)acetyl]-4-(4-fluorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078430
N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110077916
2-cyclopropyl-1-[(3S,4S)-3-(2-morpholin-4-yl-2-oxoethyl)-4-phenoxypiperidin-1-yl]ethanone
CID 110079156
1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 110078576
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078417
2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]acetamide
CID 110079971
2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone
CID 110079176
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078587
2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078290

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 110164628) is 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone is Cc1cc(C)n(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)n1.
What is the InChIKey of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is CXUACSHJFOPJSJ-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H31ClN4O4/c1-17-13-18(2)29(26-17)16-24(31)28-8-7-22(33-21-5-3-20(25)4-6-21)19(15-28)14-23(30)27-9-11-32-12-10-27/h3-6,13,19,22H,7-12,14-16H2,1-2H3/t19-,22-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 474.99 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110164628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).