4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide

C20H17F6NO3 — CID 10812671

IUPAC4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide
SMILESCC1(C)Oc2ccc(C(F)(F)C(F)(F)F)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C20H17F6NO3/c1-18(2)16(28)15(27-17(29)10-3-6-12(21)7-4-10)13-9-11(5-8-14(13)30-18)19(22,23)20(24,25)26/h3-9,15-16,28H,1-2H3,(H,27,29)/t15-,16+/m0/s1
InChIKeyCLMSNNJYGHOESW-JKSUJKDBSA-N
MW433.35 g/mol
LogP4.48
Rot. Bonds3

About 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide

4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide (PubChem CID 10812671) has the molecular formula C20H17F6NO3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide
PubChem CID10812671
Molecular FormulaC20H17F6NO3
Molecular Weight433.35 g/mol
Exact Mass433.11
IUPAC Name4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide
SMILESCC1(C)Oc2ccc(C(F)(F)C(F)(F)F)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C20H17F6NO3/c1-18(2)16(28)15(27-17(29)10-3-6-12(21)7-4-10)13-9-11(5-8-14(13)30-18)19(22,23)20(24,25)26/h3-9,15-16,28H,1-2H3,(H,27,29)/t15-,16+/m0/s1
InChIKeyCLMSNNJYGHOESW-JKSUJKDBSA-N
XLogP4.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide (CID 10812671) is 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide is CC1(C)Oc2ccc(C(F)(F)C(F)(F)F)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide?
The InChIKey is CLMSNNJYGHOESW-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H17F6NO3/c1-18(2)16(28)15(27-17(29)10-3-6-12(21)7-4-10)13-9-11(5-8-14(13)30-18)19(22,23)20(24,25)26/h3-9,15-16,28H,1-2H3,(H,27,29)/t15-,16+/m0/s1.
What are the key properties of 4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide?
4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide has a molecular weight of 433.35 g/mol, XLogP of 4.48, 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-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]benzamide is sourced from PubChem (CID 10812671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).