1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone

C26H32Cl2N4O2 — CID 18393120

IUPAC1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCNCC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C26H32Cl2N4O2/c1-17-11-18(2)13-20(12-17)26(34)31-9-10-32(25(33)15-30-21-5-7-29-8-6-21)24(16-31)19-3-4-22(27)23(28)14-19/h3-4,11-14,21,24,29-30H,5-10,15-16H2,1-2H3/t24-/m0/s1
InChIKeyMNUMOFSSNQUTGL-DEOSSOPVSA-N
MW503.47 g/mol
LogP3.98
Rot. Bonds5

About 1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone

1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone (PubChem CID 18393120) has the molecular formula C26H32Cl2N4O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone
PubChem CID18393120
Molecular FormulaC26H32Cl2N4O2
Molecular Weight503.47 g/mol
Exact Mass502.19
IUPAC Name1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCNCC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C26H32Cl2N4O2/c1-17-11-18(2)13-20(12-17)26(34)31-9-10-32(25(33)15-30-21-5-7-29-8-6-21)24(16-31)19-3-4-22(27)23(28)14-19/h3-4,11-14,21,24,29-30H,5-10,15-16H2,1-2H3/t24-/m0/s1
InChIKeyMNUMOFSSNQUTGL-DEOSSOPVSA-N
XLogP3.98
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone with MolForge

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Related Compounds

Saredutant
CID 104974
Osanetant
CID 219077
Dnk 333
CID 9939040
Ssr 146977
CID 9938990
Jnj-63533054
CID 2548547
3,4-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 2807080
Benzamide,N-[4-[4-(acetylamino)-4-phenyl-1-piperidinyl]-2-(3,4-dichlorophenyl)butyl]-N-methyl-
CID 9850582
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358731
2,3-dichloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide
CID 57557353
Dipeptidyl nitrile inhibitor, 8
CID 44224118
Dipeptidyl nitrile inhibitor, 13
CID 44224123
ZM-274773
CID 9871234

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone?
The IUPAC name of 1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone (CID 18393120) is 1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone.
What is the SMILES notation for 1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone?
The canonical SMILES for 1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone is Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCNCC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of 1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone?
The InChIKey is MNUMOFSSNQUTGL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32Cl2N4O2/c1-17-11-18(2)13-20(12-17)26(34)31-9-10-32(25(33)15-30-21-5-7-29-8-6-21)24(16-31)19-3-4-22(27)23(28)14-19/h3-4,11-14,21,24,29-30H,5-10,15-16H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone?
1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone has a molecular weight of 503.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(piperidin-4-ylamino)ethanone is sourced from PubChem (CID 18393120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).