N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid

C18H25F2N3O3 — CID 154909605

IUPACN-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid
SMILESCC(NC(=O)N1CC(N2CCCCC2)C1)c1ccc(F)cc1F.O=CO
InChIInChI=1S/C17H23F2N3O.CH2O2/c1-12(15-6-5-13(18)9-16(15)19)20-17(23)22-10-14(11-22)21-7-3-2-4-8-21;2-1-3/h5-6,9,12,14H,2-4,7-8,10-11H2,1H3,(H,20,23);1H,(H,2,3)
InChIKeyWBLDFRMCHMAOJY-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.61
Rot. Bonds3

About N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid

N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid (PubChem CID 154909605) has the molecular formula C18H25F2N3O3 and a molecular weight of 369.41 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid
PubChem CID154909605
Molecular FormulaC18H25F2N3O3
Molecular Weight369.41 g/mol
Exact Mass369.19
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid
SMILESCC(NC(=O)N1CC(N2CCCCC2)C1)c1ccc(F)cc1F.O=CO
InChIInChI=1S/C17H23F2N3O.CH2O2/c1-12(15-6-5-13(18)9-16(15)19)20-17(23)22-10-14(11-22)21-7-3-2-4-8-21;2-1-3/h5-6,9,12,14H,2-4,7-8,10-11H2,1H3,(H,20,23);1H,(H,2,3)
InChIKeyWBLDFRMCHMAOJY-UHFFFAOYSA-N
XLogP2.61
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-phenylethyl]-3-piperidin-1-ylazetidine-1-carboxamide
CID 122568655
(3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide
CID 154760666
N-[1-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427674
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115573568
N-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 71867583
4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 86998794
N-[1-(2,4-difluorophenyl)ethyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55622815
N-[(R)-(4-fluorophenyl)-pyridin-4-ylmethyl]-3-piperidin-1-ylazetidine-1-carboxamide
CID 126441326
2-cyclopentyl-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 78778579
N-[1-(2,4-difluorophenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 55472250
4-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26753076

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid (CID 154909605) is N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid is CC(NC(=O)N1CC(N2CCCCC2)C1)c1ccc(F)cc1F.O=CO.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid?
The InChIKey is WBLDFRMCHMAOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O.CH2O2/c1-12(15-6-5-13(18)9-16(15)19)20-17(23)22-10-14(11-22)21-7-3-2-4-8-21;2-1-3/h5-6,9,12,14H,2-4,7-8,10-11H2,1H3,(H,20,23);1H,(H,2,3).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid?
N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid has a molecular weight of 369.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-3-piperidin-1-ylazetidine-1-carboxamide;formic acid is sourced from PubChem (CID 154909605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).