N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide

C24H27FN2O — CID 42403686

IUPACN-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide
SMILESO=C(CC[C@@H]1CCCN(CC#Cc2ccccc2)C1)NCc1ccccc1F
InChIInChI=1S/C24H27FN2O/c25-23-13-5-4-12-22(23)18-26-24(28)15-14-21-11-7-17-27(19-21)16-6-10-20-8-2-1-3-9-20/h1-5,8-9,12-13,21H,7,11,14-19H2,(H,26,28)/t21-/m0/s1
InChIKeyYVLVFAKYDPAXBC-NRFANRHFSA-N
MW378.49 g/mol
LogP3.99
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide

N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide (PubChem CID 42403686) has the molecular formula C24H27FN2O and a molecular weight of 378.49 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide
PubChem CID42403686
Molecular FormulaC24H27FN2O
Molecular Weight378.49 g/mol
Exact Mass378.21
IUPAC NameN-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide
SMILESO=C(CC[C@@H]1CCCN(CC#Cc2ccccc2)C1)NCc1ccccc1F
InChIInChI=1S/C24H27FN2O/c25-23-13-5-4-12-22(23)18-26-24(28)15-14-21-11-7-17-27(19-21)16-6-10-20-8-2-1-3-9-20/h1-5,8-9,12-13,21H,7,11,14-19H2,(H,26,28)/t21-/m0/s1
InChIKeyYVLVFAKYDPAXBC-NRFANRHFSA-N
XLogP3.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-3-[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanamide
CID 42566664
N-[(2-fluorophenyl)methyl]-3-[1-(4-phenylbutanoyl)piperidin-3-yl]propanamide
CID 45228960
N-[(2-fluorophenyl)methyl]-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60672266
3-cyclopentyl-N-(3-phenylprop-2-ynyl)propanamide
CID 56807333
ethyl 4-[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]piperidine-1-carboxylate
CID 26393783
ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate
CID 25457189
3-[(3S)-1-(6-aminopyridine-2-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 97275855
N-[(2-fluorophenyl)methyl]-3-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanamide
CID 29025995
N-(2-fluorophenyl)-3-[1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]propanamide
CID 45205357
N-[(2-fluorophenyl)methyl]-3-[1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]propanamide
CID 45228791
N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide
CID 45228946
3-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
CID 53138155

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide (CID 42403686) is N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide is O=C(CC[C@@H]1CCCN(CC#Cc2ccccc2)C1)NCc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide?
The InChIKey is YVLVFAKYDPAXBC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27FN2O/c25-23-13-5-4-12-22(23)18-26-24(28)15-14-21-11-7-17-27(19-21)16-6-10-20-8-2-1-3-9-20/h1-5,8-9,12-13,21H,7,11,14-19H2,(H,26,28)/t21-/m0/s1.
What are the key properties of N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide?
N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide has a molecular weight of 378.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-3-[(3S)-1-(3-phenylprop-2-ynyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 42403686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).