4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide

C22H25F2NO3 — CID 124938700

IUPAC4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
SMILESC[C@H](O)CNC(=O)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1
InChIInChI=1S/C22H25F2NO3/c1-15(26)14-25-21(27)22(7-9-28-10-8-22)13-16-3-2-4-17(11-16)18-5-6-19(23)20(24)12-18/h2-6,11-12,15,26H,7-10,13-14H2,1H3,(H,25,27)/t15-/m0/s1
InChIKeyDVZSXHXSGWRFOX-HNNXBMFYSA-N
MW389.44 g/mol
LogP3.47
Rot. Bonds6

About 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide

4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide (PubChem CID 124938700) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
PubChem CID124938700
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Name4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
SMILESC[C@H](O)CNC(=O)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1
InChIInChI=1S/C22H25F2NO3/c1-15(26)14-25-21(27)22(7-9-28-10-8-22)13-16-3-2-4-17(11-16)18-5-6-19(23)20(24)12-18/h2-6,11-12,15,26H,7-10,13-14H2,1H3,(H,25,27)/t15-/m0/s1
InChIKeyDVZSXHXSGWRFOX-HNNXBMFYSA-N
XLogP3.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

N-(2-hydroxypropyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110083079
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082374
N-(2-hydroxypropyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110083112
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]oxane-4-carboxamide
CID 129457123
4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(2-hydroxyethyl)oxane-4-carboxamide
CID 110082611
4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(2R)-2-hydroxypropyl]oxane-4-carboxamide
CID 124974448
4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
CID 124974447
4-[[4-(3,4-difluorophenyl)phenyl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 110082612
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129453555
N-[(2R)-1-hydroxypropan-2-yl]-4-[[3-(4-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 124938713
N-[(4-fluorophenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129458157
4-[[3-(3,5-dimethylphenyl)phenyl]methyl]-N-(4-hydroxy-2-methylpentan-2-yl)oxane-4-carboxamide
CID 132766651

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide?
The IUPAC name of 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide (CID 124938700) is 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide is C[C@H](O)CNC(=O)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1.
What is the InChIKey of 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide?
The InChIKey is DVZSXHXSGWRFOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-15(26)14-25-21(27)22(7-9-28-10-8-22)13-16-3-2-4-17(11-16)18-5-6-19(23)20(24)12-18/h2-6,11-12,15,26H,7-10,13-14H2,1H3,(H,25,27)/t15-/m0/s1.
What are the key properties of 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide?
4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide has a molecular weight of 389.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-difluorophenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide is sourced from PubChem (CID 124938700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).