3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide

C27H33N3O4 — CID 129458672

IUPAC3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc([C@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCCC3)CCN2C(C)=O)c1
InChIInChI=1S/C27H33N3O4/c1-19(31)30-16-15-29(18-24(30)20-7-6-8-21(17-20)25(32)28-2)26(33)27(13-4-5-14-27)22-9-11-23(34-3)12-10-22/h6-12,17,24H,4-5,13-16,18H2,1-3H3,(H,28,32)/t24-/m1/s1
InChIKeyUSGKJRYEWCPACM-XMMPIXPASA-N
MW463.58 g/mol
LogP3.30
Rot. Bonds5

About 3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide

3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide (PubChem CID 129458672) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide
PubChem CID129458672
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc([C@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCCC3)CCN2C(C)=O)c1
InChIInChI=1S/C27H33N3O4/c1-19(31)30-16-15-29(18-24(30)20-7-6-8-21(17-20)25(32)28-2)26(33)27(13-4-5-14-27)22-9-11-23(34-3)12-10-22/h6-12,17,24H,4-5,13-16,18H2,1-3H3,(H,28,32)/t24-/m1/s1
InChIKeyUSGKJRYEWCPACM-XMMPIXPASA-N
XLogP3.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide?
The IUPAC name of 3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide (CID 129458672) is 3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc([C@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCCC3)CCN2C(C)=O)c1.
What is the InChIKey of 3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide?
The InChIKey is USGKJRYEWCPACM-XMMPIXPASA-N. The full InChI is InChI=1S/C27H33N3O4/c1-19(31)30-16-15-29(18-24(30)20-7-6-8-21(17-20)25(32)28-2)26(33)27(13-4-5-14-27)22-9-11-23(34-3)12-10-22/h6-12,17,24H,4-5,13-16,18H2,1-3H3,(H,28,32)/t24-/m1/s1.
What are the key properties of 3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide?
3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide has a molecular weight of 463.58 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 129458672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).