1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one

C23H25F3N4O2 — CID 58579457

IUPAC1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncccc2n1CCN1CC[C@H](CCc2ccc(C(F)(F)F)nc2)[C@H](O)C1
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)21-7-4-16(14-28-21)3-5-17-9-11-29(15-20(17)31)12-13-30-19-2-1-10-27-18(19)6-8-22(30)32/h1-2,4,6-8,10,14,17,20,31H,3,5,9,11-13,15H2/t17-,20+/m0/s1
InChIKeyNPWBYMQIDCDAFA-FXAWDEMLSA-N
MW446.47 g/mol
LogP3.13
Rot. Bonds6

About 1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one

1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one (PubChem CID 58579457) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
PubChem CID58579457
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncccc2n1CCN1CC[C@H](CCc2ccc(C(F)(F)F)nc2)[C@H](O)C1
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)21-7-4-16(14-28-21)3-5-17-9-11-29(15-20(17)31)12-13-30-19-2-1-10-27-18(19)6-8-22(30)32/h1-2,4,6-8,10,14,17,20,31H,3,5,9,11-13,15H2/t17-,20+/m0/s1
InChIKeyNPWBYMQIDCDAFA-FXAWDEMLSA-N
XLogP3.13
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one?
The IUPAC name of 1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one (CID 58579457) is 1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one.
What is the SMILES notation for 1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one?
The canonical SMILES for 1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one is O=c1ccc2ncccc2n1CCN1CC[C@H](CCc2ccc(C(F)(F)F)nc2)[C@H](O)C1.
What is the InChIKey of 1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one?
The InChIKey is NPWBYMQIDCDAFA-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-23(25,26)21-7-4-16(14-28-21)3-5-17-9-11-29(15-20(17)31)12-13-30-19-2-1-10-27-18(19)6-8-22(30)32/h1-2,4,6-8,10,14,17,20,31H,3,5,9,11-13,15H2/t17-,20+/m0/s1.
What are the key properties of 1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one?
1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one has a molecular weight of 446.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4S)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one is sourced from PubChem (CID 58579457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).