1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

C25H33ClN4O4 — CID 110080420

IUPAC1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H33ClN4O4/c1-20-6-10-27-30(20)11-7-23(31)28-12-8-25(9-13-28,18-24(32)29-14-16-33-17-15-29)19-34-22-4-2-21(26)3-5-22/h2-6,10H,7-9,11-19H2,1H3
InChIKeyGCVXVKCZNXGNMK-UHFFFAOYSA-N
MW489.02 g/mol
LogP3.17
Rot. Bonds8

About 1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 110080420) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
PubChem CID110080420
Molecular FormulaC25H33ClN4O4
Molecular Weight489.02 g/mol
Exact Mass488.22
IUPAC Name1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H33ClN4O4/c1-20-6-10-27-30(20)11-7-23(31)28-12-8-25(9-13-28,18-24(32)29-14-16-33-17-15-29)19-34-22-4-2-21(26)3-5-22/h2-6,10H,7-9,11-19H2,1H3
InChIKeyGCVXVKCZNXGNMK-UHFFFAOYSA-N
XLogP3.17
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 110081781
2-[4-[(4-chlorophenoxy)methyl]-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080381
2-[4-[(4-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080408
2-[4-[(4-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080455
1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 110079921
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079935
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124990225
2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080615
2-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080728
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
3-cyclopentyl-1-[4-[(4-fluorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]propan-1-one
CID 155990314
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 155991731

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (CID 110080420) is 1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is Cc1ccnn1CCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The InChIKey is GCVXVKCZNXGNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c1-20-6-10-27-30(20)11-7-23(31)28-12-8-25(9-13-28,18-24(32)29-14-16-33-17-15-29)19-34-22-4-2-21(26)3-5-22/h2-6,10H,7-9,11-19H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 489.02 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 110080420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).