1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide

C27H36FN3O — CID 94013641

IUPAC1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCC1CCN(c2ccc([C@H](C)NC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)CC1
InChIInChI=1S/C27H36FN3O/c1-20-11-17-31(18-12-20)25-9-7-22(8-10-25)21(2)29-27(32)23-13-15-30(16-14-23)19-24-5-3-4-6-26(24)28/h3-10,20-21,23H,11-19H2,1-2H3,(H,29,32)/t21-/m0/s1
InChIKeyPGDWTDOSYDSADX-NRFANRHFSA-N
MW437.60 g/mol
LogP5.15
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide

1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 94013641) has the molecular formula C27H36FN3O and a molecular weight of 437.60 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
PubChem CID94013641
Molecular FormulaC27H36FN3O
Molecular Weight437.60 g/mol
Exact Mass437.28
IUPAC Name1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
SMILESCC1CCN(c2ccc([C@H](C)NC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)CC1
InChIInChI=1S/C27H36FN3O/c1-20-11-17-31(18-12-20)25-9-7-22(8-10-25)21(2)29-27(32)23-13-15-30(16-14-23)19-24-5-3-4-6-26(24)28/h3-10,20-21,23H,11-19H2,1-2H3,(H,29,32)/t21-/m0/s1
InChIKeyPGDWTDOSYDSADX-NRFANRHFSA-N
XLogP5.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013633
1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013631
1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013637
1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 46766024
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 43927957
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 100686799
1-benzyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 94024263
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 43928546
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7316831
1-[(2-fluorophenyl)methyl]-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 133234574
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 94013959
1-[(2-ethoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7334962

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide (CID 94013641) is 1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide is CC1CCN(c2ccc([C@H](C)NC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is PGDWTDOSYDSADX-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36FN3O/c1-20-11-17-31(18-12-20)25-9-7-22(8-10-25)21(2)29-27(32)23-13-15-30(16-14-23)19-24-5-3-4-6-26(24)28/h3-10,20-21,23H,11-19H2,1-2H3,(H,29,32)/t21-/m0/s1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?
1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 437.60 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 94013641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).