1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

C17H16F7NO3 — CID 15841003

IUPAC1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1c2cc(C(F)(F)C(F)(F)F)ccc2OC(CF)(CF)[C@H]1O
InChIInChI=1S/C17H16F7NO3/c18-7-15(8-19)14(27)13(25-5-1-2-12(25)26)10-6-9(3-4-11(10)28-15)16(20,21)17(22,23)24/h3-4,6,13-14,27H,1-2,5,7-8H2/t13-,14+/m1/s1
InChIKeyOCNXKFALPURIBQ-KGLIPLIRSA-N
MW415.31 g/mol
LogP3.44
Rot. Bonds4

About 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 15841003) has the molecular formula C17H16F7NO3 and a molecular weight of 415.31 g/mol. Its IUPAC name is 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID15841003
Molecular FormulaC17H16F7NO3
Molecular Weight415.31 g/mol
Exact Mass415.10
IUPAC Name1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1c2cc(C(F)(F)C(F)(F)F)ccc2OC(CF)(CF)[C@H]1O
InChIInChI=1S/C17H16F7NO3/c18-7-15(8-19)14(27)13(25-5-1-2-12(25)26)10-6-9(3-4-11(10)28-15)16(20,21)17(22,23)24/h3-4,6,13-14,27H,1-2,5,7-8H2/t13-,14+/m1/s1
InChIKeyOCNXKFALPURIBQ-KGLIPLIRSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 443423
Y 26763
CID 121878
(+)-Cromakalim
CID 71191
N-[(3R,4S)-3,4-Dihydro-2,2-dimethyl-3-hydroxy-6-(pentafluoroethyl)-2H-1-benzopyran-4-yl] 4-fluorobenzamide
CID 10812671
6-cyano-3,4-dihydro-2,2-dimethyl-trans-4-(2-oxo-1-piperidinyl)-2H-benzo[b]pyran-3-ol
CID 13151176
1-[[(3S)-3,4-Dihydro-7-trifluoromethyl-3beta-hydroxy-2,2-dimethyl-2H-1-benzopyran]-4alpha-yl]piperidin-2-one
CID 14755376
1-[[(3S)-3,4-Dihydro-7-trifluoromethyl-3beta-hydroxy-2,2-dimethyl-2H-1-benzopyran]-4alpha-yl]pyrrolidin-2-one
CID 14755384
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromen-4-yl]pyridin-2-one
CID 44333804
Brl 55834
CID 131442
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 14743530
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
CID 44333772

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 15841003) is 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is O=C1CCCN1[C@@H]1c2cc(C(F)(F)C(F)(F)F)ccc2OC(CF)(CF)[C@H]1O.
What is the InChIKey of 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is OCNXKFALPURIBQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H16F7NO3/c18-7-15(8-19)14(27)13(25-5-1-2-12(25)26)10-6-9(3-4-11(10)28-15)16(20,21)17(22,23)24/h3-4,6,13-14,27H,1-2,5,7-8H2/t13-,14+/m1/s1.
What are the key properties of 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 415.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 15841003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).