N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide

C19H17FN2O3 — CID 10359892

IUPACN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C19H17FN2O3/c1-19(2)17(23)16(14-9-11(10-21)3-8-15(14)25-19)22-18(24)12-4-6-13(20)7-5-12/h3-9,16-17,23H,1-2H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyYCQGEJDEIFFVDC-DLBZAZTESA-N
MW340.35 g/mol
LogP2.70
Rot. Bonds2

About N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide

N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide (PubChem CID 10359892) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
PubChem CID10359892
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC NameN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C19H17FN2O3/c1-19(2)17(23)16(14-9-11(10-21)3-8-15(14)25-19)22-18(24)12-4-6-13(20)7-5-12/h3-9,16-17,23H,1-2H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyYCQGEJDEIFFVDC-DLBZAZTESA-N
XLogP2.70
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide (CID 10359892) is N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide is CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide?
The InChIKey is YCQGEJDEIFFVDC-DLBZAZTESA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-19(2)17(23)16(14-9-11(10-21)3-8-15(14)25-19)22-18(24)12-4-6-13(20)7-5-12/h3-9,16-17,23H,1-2H3,(H,22,24)/t16-,17+/m0/s1.
What are the key properties of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide?
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide has a molecular weight of 340.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 10359892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).