1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one

C24H31FN2O2 — CID 155742152

IUPAC1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)C(C)(C)OC2CCNCC2)CC1
InChIInChI=1S/C24H31FN2O2/c1-5-17-13-16-27(22(21(17)6-2)18-7-9-19(25)10-8-18)23(28)24(3,4)29-20-11-14-26-15-12-20/h5-10,20,22,26H,1-2,11-16H2,3-4H3/t22-/m0/s1
InChIKeyVHRDRTSBYYTKBM-QFIPXVFZSA-N
MW398.52 g/mol
LogP4.31
Rot. Bonds6

About 1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one

1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one (PubChem CID 155742152) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one.

Molecular Properties

Compound Name1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one
PubChem CID155742152
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)C(C)(C)OC2CCNCC2)CC1
InChIInChI=1S/C24H31FN2O2/c1-5-17-13-16-27(22(21(17)6-2)18-7-9-19(25)10-8-18)23(28)24(3,4)29-20-11-14-26-15-12-20/h5-10,20,22,26H,1-2,11-16H2,3-4H3/t22-/m0/s1
InChIKeyVHRDRTSBYYTKBM-QFIPXVFZSA-N
XLogP4.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one?
The IUPAC name of 1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one (CID 155742152) is 1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one.
What is the SMILES notation for 1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one?
The canonical SMILES for 1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one is C=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)C(C)(C)OC2CCNCC2)CC1.
What is the InChIKey of 1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one?
The InChIKey is VHRDRTSBYYTKBM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-5-17-13-16-27(22(21(17)6-2)18-7-9-19(25)10-8-18)23(28)24(3,4)29-20-11-14-26-15-12-20/h5-10,20,22,26H,1-2,11-16H2,3-4H3/t22-/m0/s1.
What are the key properties of 1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one?
1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one has a molecular weight of 398.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-piperidin-4-yloxypropan-1-one is sourced from PubChem (CID 155742152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).