1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide

C27H39ClN4O3 — CID 130201796

IUPAC1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)C4CCCC4)C(C)C3)c2C)C1
InChIInChI=1S/C27H39ClN4O3/c1-18-15-30(11-12-32(18)27(35)21-7-4-5-8-21)16-23-13-24(28)14-25(19(23)2)29-26(34)22-9-6-10-31(17-22)20(3)33/h13-14,18,21-22H,4-12,15-17H2,1-3H3,(H,29,34)
InChIKeyZWBLWZVRTLUEAL-UHFFFAOYSA-N
MW503.09 g/mol
LogP4.07
Rot. Bonds5

About 1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide

1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide (PubChem CID 130201796) has the molecular formula C27H39ClN4O3 and a molecular weight of 503.09 g/mol. Its IUPAC name is 1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
PubChem CID130201796
Molecular FormulaC27H39ClN4O3
Molecular Weight503.09 g/mol
Exact Mass502.27
IUPAC Name1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)C4CCCC4)C(C)C3)c2C)C1
InChIInChI=1S/C27H39ClN4O3/c1-18-15-30(11-12-32(18)27(35)21-7-4-5-8-21)16-23-13-24(28)14-25(19(23)2)29-26(34)22-9-6-10-31(17-22)20(3)33/h13-14,18,21-22H,4-12,15-17H2,1-3H3,(H,29,34)
InChIKeyZWBLWZVRTLUEAL-UHFFFAOYSA-N
XLogP4.07
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.09
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118544614
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 130201702
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 140797059
(2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide
CID 118541429
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
CID 147091217
[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid
CID 130201679
[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate
CID 130201836
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide
CID 130201819
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-4-yl)acetamide
CID 130201823
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-5,5,5-trifluoropentanamide
CID 118544733
[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide?
The IUPAC name of 1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide (CID 130201796) is 1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide is CC(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)C4CCCC4)C(C)C3)c2C)C1.
What is the InChIKey of 1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide?
The InChIKey is ZWBLWZVRTLUEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN4O3/c1-18-15-30(11-12-32(18)27(35)21-7-4-5-8-21)16-23-13-24(28)14-25(19(23)2)29-26(34)22-9-6-10-31(17-22)20(3)33/h13-14,18,21-22H,4-12,15-17H2,1-3H3,(H,29,34).
What are the key properties of 1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide?
1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide has a molecular weight of 503.09 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide is sourced from PubChem (CID 130201796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).