1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one

C17H20F3NO3 — CID 14755376

IUPAC1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
SMILESCC1(C)Oc2cc(C(F)(F)F)ccc2[C@@H](N2CCCCC2=O)[C@@H]1O
InChIInChI=1S/C17H20F3NO3/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-7-6-10(17(18,19)20)9-12(11)24-16/h6-7,9,14-15,23H,3-5,8H2,1-2H3/t14-,15+/m1/s1
InChIKeyQCGKKULAFGMGAV-CABCVRRESA-N
MW343.35 g/mol
LogP3.29
Rot. Bonds1

About 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one

1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one (PubChem CID 14755376) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
PubChem CID14755376
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
SMILESCC1(C)Oc2cc(C(F)(F)F)ccc2[C@@H](N2CCCCC2=O)[C@@H]1O
InChIInChI=1S/C17H20F3NO3/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-7-6-10(17(18,19)20)9-12(11)24-16/h6-7,9,14-15,23H,3-5,8H2,1-2H3/t14-,15+/m1/s1
InChIKeyQCGKKULAFGMGAV-CABCVRRESA-N
XLogP3.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one with MolForge

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Related Compounds

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]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
1-[(3S,4R)-3-hydroxy-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one
CID 14743534
1-[(3S,4R)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 14743536
1-(7-Trifluoromethyl-2,2-dimethyl-2H-1-benzopyran-4-yl)piperidin-2-one
CID 14755386
N-(7-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-fluorobenzamide
CID 19086106
4-fluoro-N-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 44359508
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one (CID 14755376) is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one is CC1(C)Oc2cc(C(F)(F)F)ccc2[C@@H](N2CCCCC2=O)[C@@H]1O.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
The InChIKey is QCGKKULAFGMGAV-CABCVRRESA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-7-6-10(17(18,19)20)9-12(11)24-16/h6-7,9,14-15,23H,3-5,8H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one has a molecular weight of 343.35 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one is sourced from PubChem (CID 14755376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).