N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride

C17H22ClFN2O2 — CID 154906936

IUPACN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1(c2cccc(F)c2)CCOCC1)C1C=CCN1
InChIInChI=1S/C17H21FN2O2.ClH/c18-14-4-1-3-13(11-14)17(6-9-22-10-7-17)12-20-16(21)15-5-2-8-19-15;/h1-5,11,15,19H,6-10,12H2,(H,20,21);1H
InChIKeyKCXAHXBHTSDQEG-UHFFFAOYSA-N
MW340.83 g/mol
LogP1.94
Rot. Bonds4

About N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride

N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 154906936) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID154906936
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1(c2cccc(F)c2)CCOCC1)C1C=CCN1
InChIInChI=1S/C17H21FN2O2.ClH/c18-14-4-1-3-13(11-14)17(6-9-22-10-7-17)12-20-16(21)15-5-2-8-19-15;/h1-5,11,15,19H,6-10,12H2,(H,20,21);1H
InChIKeyKCXAHXBHTSDQEG-UHFFFAOYSA-N
XLogP1.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]piperazine-2-carboxamide
CID 175658431
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322
(4R)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 125157021
(4aR,6S,8aR)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 155503313
2-(4-fluorophenyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylpropanamide
CID 46976047
3-fluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450060
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-morpholin-3-ylacetamide
CID 56911914
2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide
CID 86952712
(1S,3R,4R)-4-amino-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methoxycyclohexane-1-carboxamide
CID 155504602
(9R)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125170054
(3R)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97132822

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride (CID 154906936) is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride is Cl.O=C(NCC1(c2cccc(F)c2)CCOCC1)C1C=CCN1.
What is the InChIKey of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is KCXAHXBHTSDQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2.ClH/c18-14-4-1-3-13(11-14)17(6-9-22-10-7-17)12-20-16(21)15-5-2-8-19-15;/h1-5,11,15,19H,6-10,12H2,(H,20,21);1H.
What are the key properties of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride?
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 340.83 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 154906936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).