(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide

C24H35FN4O3 — CID 92997081

IUPAC(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
SMILESCCCCNC(=O)N1C[C@H](C(=O)N2CCN(C(C)=O)CC2)CC[C@@H]1c1ccc(F)c(C)c1
InChIInChI=1S/C24H35FN4O3/c1-4-5-10-26-24(32)29-16-20(23(31)28-13-11-27(12-14-28)18(3)30)7-9-22(29)19-6-8-21(25)17(2)15-19/h6,8,15,20,22H,4-5,7,9-14,16H2,1-3H3,(H,26,32)/t20-,22-/m1/s1
InChIKeyTYRGQSIDDLMDDW-IFMALSPDSA-N
MW446.57 g/mol
LogP3.09
Rot. Bonds5

About (2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide

(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide (PubChem CID 92997081) has the molecular formula C24H35FN4O3 and a molecular weight of 446.57 g/mol. Its IUPAC name is (2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
PubChem CID92997081
Molecular FormulaC24H35FN4O3
Molecular Weight446.57 g/mol
Exact Mass446.27
IUPAC Name(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
SMILESCCCCNC(=O)N1C[C@H](C(=O)N2CCN(C(C)=O)CC2)CC[C@@H]1c1ccc(F)c(C)c1
InChIInChI=1S/C24H35FN4O3/c1-4-5-10-26-24(32)29-16-20(23(31)28-13-11-27(12-14-28)18(3)30)7-9-22(29)19-6-8-21(25)17(2)15-19/h6,8,15,20,22H,4-5,7,9-14,16H2,1-3H3,(H,26,32)/t20-,22-/m1/s1
InChIKeyTYRGQSIDDLMDDW-IFMALSPDSA-N
XLogP3.09
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
CID 46071987
1-[4-[1-acetyl-6-(4-fluoro-3-methylphenyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 42866441
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 92997251
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 46067622
(2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
CID 93001954
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 42866470
cyclopropyl-[2-(4-fluoro-3-methylphenyl)-5-(morpholine-4-carbonyl)piperidin-1-yl]methanone
CID 71955059
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 100900934
(3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 92996998
(3R,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 92996997
ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46041682
1-[4-[1-(cyclopropanecarbonyl)-5-(4-fluoro-3-methylphenyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 42866451

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of (2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide (CID 92997081) is (2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for (2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for (2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide is CCCCNC(=O)N1C[C@H](C(=O)N2CCN(C(C)=O)CC2)CC[C@@H]1c1ccc(F)c(C)c1.
What is the InChIKey of (2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide?
The InChIKey is TYRGQSIDDLMDDW-IFMALSPDSA-N. The full InChI is InChI=1S/C24H35FN4O3/c1-4-5-10-26-24(32)29-16-20(23(31)28-13-11-27(12-14-28)18(3)30)7-9-22(29)19-6-8-21(25)17(2)15-19/h6,8,15,20,22H,4-5,7,9-14,16H2,1-3H3,(H,26,32)/t20-,22-/m1/s1.
What are the key properties of (2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide?
(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 92997081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).