2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C25H34ClF2N3O3 — CID 110078708

IUPAC2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@H]2CN(C(=O)C3CCC(F)(F)CC3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H34ClF2N3O3/c1-29-12-14-30(15-13-29)23(32)16-19-17-31(24(33)18-6-9-25(27,28)10-7-18)11-8-22(19)34-21-4-2-20(26)3-5-21/h2-5,18-19,22H,6-17H2,1H3/t19-,22-/m0/s1
InChIKeyJMOAAMFSMGCBLD-UGKGYDQZSA-N
MW498.01 g/mol
LogP3.93
Rot. Bonds5

About 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110078708) has the molecular formula C25H34ClF2N3O3 and a molecular weight of 498.01 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110078708
Molecular FormulaC25H34ClF2N3O3
Molecular Weight498.01 g/mol
Exact Mass497.23
IUPAC Name2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@H]2CN(C(=O)C3CCC(F)(F)CC3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H34ClF2N3O3/c1-29-12-14-30(15-13-29)23(32)16-19-17-31(24(33)18-6-9-25(27,28)10-7-18)11-8-22(19)34-21-4-2-20(26)3-5-21/h2-5,18-19,22H,6-17H2,1H3/t19-,22-/m0/s1
InChIKeyJMOAAMFSMGCBLD-UGKGYDQZSA-N
XLogP3.93
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078691
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078162
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079526
2-[(3S,4S)-1-(2,4-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078543
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078891
2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078151
1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 110079268
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-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078284
2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079503
2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078373
1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone
CID 110078279

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110078708) is 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)C[C@H]2CN(C(=O)C3CCC(F)(F)CC3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is JMOAAMFSMGCBLD-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H34ClF2N3O3/c1-29-12-14-30(15-13-29)23(32)16-19-17-31(24(33)18-6-9-25(27,28)10-7-18)11-8-22(19)34-21-4-2-20(26)3-5-21/h2-5,18-19,22H,6-17H2,1H3/t19-,22-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 498.01 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110078708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).