4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide

C21H24FNO3 — CID 54226474

IUPAC4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide
SMILESCC(C)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C21H24FNO3/c1-12(2)14-7-10-17-16(11-14)18(19(24)21(3,4)26-17)23-20(25)13-5-8-15(22)9-6-13/h5-12,18-19,24H,1-4H3,(H,23,25)/t18-,19+/m0/s1
InChIKeyQGFDGGSDHAUSSB-RBUKOAKNSA-N
MW357.43 g/mol
LogP3.95
Rot. Bonds3

About 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide

4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide (PubChem CID 54226474) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide
PubChem CID54226474
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide
SMILESCC(C)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C21H24FNO3/c1-12(2)14-7-10-17-16(11-14)18(19(24)21(3,4)26-17)23-20(25)13-5-8-15(22)9-6-13/h5-12,18-19,24H,1-4H3,(H,23,25)/t18-,19+/m0/s1
InChIKeyQGFDGGSDHAUSSB-RBUKOAKNSA-N
XLogP3.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide with MolForge

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Related Compounds

N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 70105106
4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl)benzamide
CID 70106179
4-fluoro-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl]benzamide
CID 70106182
[(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate
CID 118197947
N-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
CID 18948916
1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one
CID 70105324
[(3S,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197383
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
CID 67557547
3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one
CID 70104684
N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
CID 67838214
(4R)-4-(2-amino-4,4-dimethyl-6-oxo-1,5-dihydropyrimidin-5-yl)-2,2-diethyl-N-[(3R,4S)-6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydrochromene-6-carboxamide
CID 166005919

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide (CID 54226474) is 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide is CC(C)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2.
What is the InChIKey of 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide?
The InChIKey is QGFDGGSDHAUSSB-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-12(2)14-7-10-17-16(11-14)18(19(24)21(3,4)26-17)23-20(25)13-5-8-15(22)9-6-13/h5-12,18-19,24H,1-4H3,(H,23,25)/t18-,19+/m0/s1.
What are the key properties of 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide?
4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide has a molecular weight of 357.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide is sourced from PubChem (CID 54226474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).