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

C22H19F5N2O4 — CID 54513030

IUPACN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(OCc2ccccc2)C(=O)C(F)(F)C(F)(F)F)[C@H]1O
InChIInChI=1S/C22H19F5N2O4/c1-20(2)18(30)17(15-10-14(11-28)8-9-16(15)33-20)29(19(31)21(23,24)22(25,26)27)32-12-13-6-4-3-5-7-13/h3-10,17-18,30H,12H2,1-2H3/t17-,18+/m0/s1
InChIKeyYKMBMXBYXJZRHK-ZWKOTPCHSA-N
MW470.39 g/mol
LogP4.29
Rot. Bonds5

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

N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide (PubChem CID 54513030) has the molecular formula C22H19F5N2O4 and a molecular weight of 470.39 g/mol. Its IUPAC name is N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide
PubChem CID54513030
Molecular FormulaC22H19F5N2O4
Molecular Weight470.39 g/mol
Exact Mass470.13
IUPAC NameN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(OCc2ccccc2)C(=O)C(F)(F)C(F)(F)F)[C@H]1O
InChIInChI=1S/C22H19F5N2O4/c1-20(2)18(30)17(15-10-14(11-28)8-9-16(15)33-20)29(19(31)21(23,24)22(25,26)27)32-12-13-6-4-3-5-7-13/h3-10,17-18,30H,12H2,1-2H3/t17-,18+/m0/s1
InChIKeyYKMBMXBYXJZRHK-ZWKOTPCHSA-N
XLogP4.29
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide?
The IUPAC name of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide (CID 54513030) is N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide.
What is the SMILES notation for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide?
The canonical SMILES for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide is CC1(C)Oc2ccc(C#N)cc2[C@H](N(OCc2ccccc2)C(=O)C(F)(F)C(F)(F)F)[C@H]1O.
What is the InChIKey of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide?
The InChIKey is YKMBMXBYXJZRHK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H19F5N2O4/c1-20(2)18(30)17(15-10-14(11-28)8-9-16(15)33-20)29(19(31)21(23,24)22(25,26)27)32-12-13-6-4-3-5-7-13/h3-10,17-18,30H,12H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide?
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide has a molecular weight of 470.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide is sourced from PubChem (CID 54513030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).