N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide

C27H35FN2O3 — CID 162484467

IUPACN-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
SMILESCCCCOc1ccc(CNC(=O)CC2CCN(C(=O)CCc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C27H35FN2O3/c1-2-3-17-33-25-10-7-23(8-11-25)20-29-26(31)19-22-13-15-30(16-14-22)27(32)12-9-21-5-4-6-24(28)18-21/h4-8,10-11,18,22H,2-3,9,12-17,19-20H2,1H3,(H,29,31)
InChIKeyMCTWRNIXKSAGMR-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.88
Rot. Bonds11

About N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide

N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide (PubChem CID 162484467) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
PubChem CID162484467
Molecular FormulaC27H35FN2O3
Molecular Weight454.59 g/mol
Exact Mass454.26
IUPAC NameN-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
SMILESCCCCOc1ccc(CNC(=O)CC2CCN(C(=O)CCc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C27H35FN2O3/c1-2-3-17-33-25-10-7-23(8-11-25)20-29-26(31)19-22-13-15-30(16-14-22)27(32)12-9-21-5-4-6-24(28)18-21/h4-8,10-11,18,22H,2-3,9,12-17,19-20H2,1H3,(H,29,31)
InChIKeyMCTWRNIXKSAGMR-UHFFFAOYSA-N
XLogP4.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.88
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

4-[2-[(4-butoxyphenyl)methylamino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 52998749
methyl 2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 153344303
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 139497545
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355648
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 139497356
N-benzyl-1-[4-(3-fluorophenoxy)butanoyl]piperidine-4-carboxamide
CID 87039839
ethyl 1-[3-(3-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 110675452
N-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 110726946
(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349045
4-(3-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563084
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]acetamide;hydrochloride
CID 119712202
2-[[2-[1-[3-(4-ethoxy-3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 175075553

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide (CID 162484467) is N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide is CCCCOc1ccc(CNC(=O)CC2CCN(C(=O)CCc3cccc(F)c3)CC2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide?
The InChIKey is MCTWRNIXKSAGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-2-3-17-33-25-10-7-23(8-11-25)20-29-26(31)19-22-13-15-30(16-14-22)27(32)12-9-21-5-4-6-24(28)18-21/h4-8,10-11,18,22H,2-3,9,12-17,19-20H2,1H3,(H,29,31).
What are the key properties of N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide?
N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide has a molecular weight of 454.59 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 162484467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).