2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C25H32ClFN4O4 — CID 125000328

IUPAC2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCCCn1cc(Cl)c(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C25H32ClFN4O4/c1-2-9-31-16-21(26)23(28-31)24(33)30-10-3-8-25(17-30,15-22(32)29-11-13-34-14-12-29)18-35-20-6-4-19(27)5-7-20/h4-7,16H,2-3,8-15,17-18H2,1H3/t25-/m1/s1
InChIKeyRVCZOQUEFBADHO-RUZDIDTESA-N
MW507.01 g/mol
LogP3.64
Rot. Bonds8

About 2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 125000328) has the molecular formula C25H32ClFN4O4 and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID125000328
Molecular FormulaC25H32ClFN4O4
Molecular Weight507.01 g/mol
Exact Mass506.21
IUPAC Name2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCCCn1cc(Cl)c(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C25H32ClFN4O4/c1-2-9-31-16-21(26)23(28-31)24(33)30-10-3-8-25(17-30,15-22(32)29-11-13-34-14-12-29)18-35-20-6-4-19(27)5-7-20/h4-7,16H,2-3,8-15,17-18H2,1H3/t25-/m1/s1
InChIKeyRVCZOQUEFBADHO-RUZDIDTESA-N
XLogP3.64
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080316
2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124953019
2-[1-(2,4-difluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080289
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorobenzoyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080741
2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124977004
2-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080728
2-(2-chloro-6-fluorophenyl)-1-[3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]ethanone
CID 110080323
2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080234
2-[(3R)-1-(1,2-dimethylindole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124957169
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124953199
1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 124944454

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 125000328) is 2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is CCCn1cc(Cl)c(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)n1.
What is the InChIKey of 2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is RVCZOQUEFBADHO-RUZDIDTESA-N. The full InChI is InChI=1S/C25H32ClFN4O4/c1-2-9-31-16-21(26)23(28-31)24(33)30-10-3-8-25(17-30,15-22(32)29-11-13-34-14-12-29)18-35-20-6-4-19(27)5-7-20/h4-7,16H,2-3,8-15,17-18H2,1H3/t25-/m1/s1.
What are the key properties of 2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 507.01 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 125000328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).