4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide

C19H19F2NO3 — CID 126429664

IUPAC4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCOC1)c1ccc(-c2cc(O)c(F)c(F)c2)cc1
InChIInChI=1S/C19H19F2NO3/c20-16-8-15(9-17(23)18(16)21)13-3-5-14(6-4-13)19(24)22-10-12-2-1-7-25-11-12/h3-6,8-9,12,23H,1-2,7,10-11H2,(H,22,24)/t12-/m0/s1
InChIKeySRHJETOJGAYGLK-LBPRGKRZSA-N
MW347.36 g/mol
LogP3.49
Rot. Bonds4

About 4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide

4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide (PubChem CID 126429664) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
PubChem CID126429664
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCOC1)c1ccc(-c2cc(O)c(F)c(F)c2)cc1
InChIInChI=1S/C19H19F2NO3/c20-16-8-15(9-17(23)18(16)21)13-3-5-14(6-4-13)19(24)22-10-12-2-1-7-25-11-12/h3-6,8-9,12,23H,1-2,7,10-11H2,(H,22,24)/t12-/m0/s1
InChIKeySRHJETOJGAYGLK-LBPRGKRZSA-N
XLogP3.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,5-trifluoro-N-(oxan-3-ylmethyl)benzamide
CID 55159260
4-fluoro-N-(oxan-3-ylmethyl)-3-sulfamoylbenzamide
CID 61217199
4-hydrazinyl-N-(oxan-3-ylmethyl)benzamide
CID 62247297
3-hydroxy-4-methoxy-N-(oxan-3-ylmethyl)benzamide
CID 79672650
4-(2-methylsulfanylphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
CID 126439334
4-(4-methyl-2-pyridinyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide
CID 126444759
4-(ethylamino)-N-(oxan-3-ylmethyl)benzamide
CID 62175319
3-hydroxy-N-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)benzamide
CID 125420338
4-[ethyl(methyl)amino]-N-(oxan-3-ylmethyl)benzamide
CID 47447689
3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide
CID 79466570
3-amino-2,6-difluoro-N-(oxan-3-ylmethyl)benzamide
CID 79773802
2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide
CID 47298877

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide?
The IUPAC name of 4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide (CID 126429664) is 4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide.
What is the SMILES notation for 4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide?
The canonical SMILES for 4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide is O=C(NC[C@@H]1CCCOC1)c1ccc(-c2cc(O)c(F)c(F)c2)cc1.
What is the InChIKey of 4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide?
The InChIKey is SRHJETOJGAYGLK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19F2NO3/c20-16-8-15(9-17(23)18(16)21)13-3-5-14(6-4-13)19(24)22-10-12-2-1-7-25-11-12/h3-6,8-9,12,23H,1-2,7,10-11H2,(H,22,24)/t12-/m0/s1.
What are the key properties of 4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide?
4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide has a molecular weight of 347.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-5-hydroxyphenyl)-N-[[(3S)-oxan-3-yl]methyl]benzamide is sourced from PubChem (CID 126429664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).