4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide

C22H25F2NO3 — CID 110082612

IUPAC4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
SMILESO=C(NCCCO)C1(Cc2ccc(-c3ccc(F)c(F)c3)cc2)CCOCC1
InChIInChI=1S/C22H25F2NO3/c23-19-7-6-18(14-20(19)24)17-4-2-16(3-5-17)15-22(8-12-28-13-9-22)21(27)25-10-1-11-26/h2-7,14,26H,1,8-13,15H2,(H,25,27)
InChIKeyJZEZKCOUCNXHLB-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.47
Rot. Bonds7

About 4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide

4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide (PubChem CID 110082612) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is 4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
PubChem CID110082612
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Name4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
SMILESO=C(NCCCO)C1(Cc2ccc(-c3ccc(F)c(F)c3)cc2)CCOCC1
InChIInChI=1S/C22H25F2NO3/c23-19-7-6-18(14-20(19)24)17-4-2-16(3-5-17)15-22(8-12-28-13-9-22)21(27)25-10-1-11-26/h2-7,14,26H,1,8-13,15H2,(H,25,27)
InChIKeyJZEZKCOUCNXHLB-UHFFFAOYSA-N
XLogP3.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082611
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082374
[4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110087900
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
CID 124938700
N-(2-hydroxyethyl)-4-[(4-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110082855
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide
CID 129457123
N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 155983023
N-[2-(cyclohexen-1-yl)ethyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129459873
N-[(4-fluorophenyl)methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110082812
N-[(3-fluorophenyl)methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129457932
4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-propyloxane-4-carboxamide
CID 110082574
4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 92568520

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide?
The IUPAC name of 4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide (CID 110082612) is 4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide?
The canonical SMILES for 4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide is O=C(NCCCO)C1(Cc2ccc(-c3ccc(F)c(F)c3)cc2)CCOCC1.
What is the InChIKey of 4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide?
The InChIKey is JZEZKCOUCNXHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO3/c23-19-7-6-18(14-20(19)24)17-4-2-16(3-5-17)15-22(8-12-28-13-9-22)21(27)25-10-1-11-26/h2-7,14,26H,1,8-13,15H2,(H,25,27).
What are the key properties of 4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide?
4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide has a molecular weight of 389.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide is sourced from PubChem (CID 110082612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).