2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone

C21H24F2N2O4 — CID 178103234

IUPAC2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone
SMILESCOc1ccncc1[C@H](O)[C@H]1CCCCN1C(=O)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H24F2N2O4/c1-28-18-9-10-24-13-16(18)20(27)17-4-2-3-11-25(17)19(26)12-14-5-7-15(8-6-14)29-21(22)23/h5-10,13,17,20-21,27H,2-4,11-12H2,1H3/t17-,20+/m1/s1
InChIKeyIKOXLOJVZUKNEJ-XLIONFOSSA-N
MW406.43 g/mol
LogP3.35
Rot. Bonds7

About 2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone

2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone (PubChem CID 178103234) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone
PubChem CID178103234
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Name2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone
SMILESCOc1ccncc1[C@H](O)[C@H]1CCCCN1C(=O)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H24F2N2O4/c1-28-18-9-10-24-13-16(18)20(27)17-4-2-3-11-25(17)19(26)12-14-5-7-15(8-6-14)29-21(22)23/h5-10,13,17,20-21,27H,2-4,11-12H2,1H3/t17-,20+/m1/s1
InChIKeyIKOXLOJVZUKNEJ-XLIONFOSSA-N
XLogP3.35
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone (CID 178103234) is 2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone is COc1ccncc1[C@H](O)[C@H]1CCCCN1C(=O)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is IKOXLOJVZUKNEJ-XLIONFOSSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c1-28-18-9-10-24-13-16(18)20(27)17-4-2-3-11-25(17)19(26)12-14-5-7-15(8-6-14)29-21(22)23/h5-10,13,17,20-21,27H,2-4,11-12H2,1H3/t17-,20+/m1/s1.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 406.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-1-[(2R)-2-[(S)-hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 178103234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).