[4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate

C25H36Cl2N4O3 — CID 67220636

IUPAC[4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(N2CCC[C@H](CN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)C2)CC1
InChIInChI=1S/C25H36Cl2N4O3/c1-18(32)34-22-7-5-21(6-8-22)31-10-2-3-19(17-31)16-29-11-13-30(14-12-29)25(33)28-20-4-9-23(26)24(27)15-20/h4,9,15,19,21-22H,2-3,5-8,10-14,16-17H2,1H3,(H,28,33)/t19-,21?,22?/m1/s1
InChIKeyQAMBVTZNRREIMF-JSRJAPPDSA-N
MW511.49 g/mol
LogP4.73
Rot. Bonds5

About [4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate

[4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate (PubChem CID 67220636) has the molecular formula C25H36Cl2N4O3 and a molecular weight of 511.49 g/mol. Its IUPAC name is [4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate
PubChem CID67220636
Molecular FormulaC25H36Cl2N4O3
Molecular Weight511.49 g/mol
Exact Mass510.22
IUPAC Name[4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(N2CCC[C@H](CN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)C2)CC1
InChIInChI=1S/C25H36Cl2N4O3/c1-18(32)34-22-7-5-21(6-8-22)31-10-2-3-19(17-31)16-29-11-13-30(14-12-29)25(33)28-20-4-9-23(26)24(27)15-20/h4,9,15,19,21-22H,2-3,5-8,10-14,16-17H2,1H3,(H,28,33)/t19-,21?,22?/m1/s1
InChIKeyQAMBVTZNRREIMF-JSRJAPPDSA-N
XLogP4.73
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 67220007
N-(3,4-dichlorophenyl)-4-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11598084
N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11648376
N-(3,4-dichlorophenyl)-4-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11698340
(3R)-N-(3,4-dichlorophenyl)-4-[(1-ethylpiperidin-3-yl)methyl]-3-methylpiperazine-1-carboxamide
CID 11531706
N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 143249756
N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 143249689
N-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxamide
CID 62356957
4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 143249802
N-(6-fluoro-3-pyridinyl)-4-[[(3R)-1-methylpiperidin-3-yl]methyl]piperazine-1-carboxamide
CID 97279001

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate?
The IUPAC name of [4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate (CID 67220636) is [4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate.
What is the SMILES notation for [4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate?
The canonical SMILES for [4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate is CC(=O)OC1CCC(N2CCC[C@H](CN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)C2)CC1.
What is the InChIKey of [4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate?
The InChIKey is QAMBVTZNRREIMF-JSRJAPPDSA-N. The full InChI is InChI=1S/C25H36Cl2N4O3/c1-18(32)34-22-7-5-21(6-8-22)31-10-2-3-19(17-31)16-29-11-13-30(14-12-29)25(33)28-20-4-9-23(26)24(27)15-20/h4,9,15,19,21-22H,2-3,5-8,10-14,16-17H2,1H3,(H,28,33)/t19-,21?,22?/m1/s1.
What are the key properties of [4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate?
[4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate has a molecular weight of 511.49 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate is sourced from PubChem (CID 67220636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).