N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide

C31H31F3N2O2 — CID 162556828

IUPACN-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide
SMILESC=CC(F)(F)c1cccc(CNC(=O)C2(c3ccccc3)CCN(C(=O)CCc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C31H31F3N2O2/c1-2-31(33,34)26-10-6-7-24(21-26)22-35-29(38)30(25-8-4-3-5-9-25)17-19-36(20-18-30)28(37)16-13-23-11-14-27(32)15-12-23/h2-12,14-15,21H,1,13,16-20,22H2,(H,35,38)
InChIKeyUONRMWXKMYPXGT-UHFFFAOYSA-N
MW520.60 g/mol
LogP5.91
Rot. Bonds9

About N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide

N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 162556828) has the molecular formula C31H31F3N2O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide
PubChem CID162556828
Molecular FormulaC31H31F3N2O2
Molecular Weight520.60 g/mol
Exact Mass520.23
IUPAC NameN-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide
SMILESC=CC(F)(F)c1cccc(CNC(=O)C2(c3ccccc3)CCN(C(=O)CCc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C31H31F3N2O2/c1-2-31(33,34)26-10-6-7-24(21-26)22-35-29(38)30(25-8-4-3-5-9-25)17-19-36(20-18-30)28(37)16-13-23-11-14-27(32)15-12-23/h2-12,14-15,21H,1,13,16-20,22H2,(H,35,38)
InChIKeyUONRMWXKMYPXGT-UHFFFAOYSA-N
XLogP5.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 4782994
N-[2-(3-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)but-1-en-2-yl]-4-phenylpiperidine-4-carboxamide
CID 89308035
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
N-(2-morpholin-4-ylethyl)-4-phenyl-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 23600948
1-[3-(4-fluorophenyl)propanoyl]-4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 23600320
1-[4-(dimethylamino)-4-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689549
4-[(4-fluorophenyl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxylic acid
CID 22240726
1-[2-(4-fluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 22240695
1-(4-fluorophenyl)-N-[[3-(phenylmethoxymethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 60556255
1-[4-(dimethylamino)-4-(3-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689497
1-(3-cyclopentylpropanoyl)-4-phenyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 23600335
1-[3-(4-fluorophenyl)propanoyl]-N-methyl-4-phenyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 23600333

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide (CID 162556828) is N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide is C=CC(F)(F)c1cccc(CNC(=O)C2(c3ccccc3)CCN(C(=O)CCc3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is UONRMWXKMYPXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O2/c1-2-31(33,34)26-10-6-7-24(21-26)22-35-29(38)30(25-8-4-3-5-9-25)17-19-36(20-18-30)28(37)16-13-23-11-14-27(32)15-12-23/h2-12,14-15,21H,1,13,16-20,22H2,(H,35,38).
What are the key properties of N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide?
N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 520.60 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-difluoroprop-2-enyl)phenyl]methyl]-1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 162556828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).