1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol

C30H34F2N2O4 — CID 170706427

IUPAC1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol
SMILESCOC(OC)C1CCN(c2ccc(C3(O)CCC(F)(F)c4cc(OCc5ccccc5)ccc43)nc2)CC1
InChIInChI=1S/C30H34F2N2O4/c1-36-28(37-2)22-12-16-34(17-13-22)23-8-11-27(33-19-23)29(35)14-15-30(31,32)26-18-24(9-10-25(26)29)38-20-21-6-4-3-5-7-21/h3-11,18-19,22,28,35H,12-17,20H2,1-2H3
InChIKeyHQDUGMJTHAQDFN-UHFFFAOYSA-N
MW524.61 g/mol
LogP5.62
Rot. Bonds8

About 1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol

1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol (PubChem CID 170706427) has the molecular formula C30H34F2N2O4 and a molecular weight of 524.61 g/mol. Its IUPAC name is 1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol.

Molecular Properties

Compound Name1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol
PubChem CID170706427
Molecular FormulaC30H34F2N2O4
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol
SMILESCOC(OC)C1CCN(c2ccc(C3(O)CCC(F)(F)c4cc(OCc5ccccc5)ccc43)nc2)CC1
InChIInChI=1S/C30H34F2N2O4/c1-36-28(37-2)22-12-16-34(17-13-22)23-8-11-27(33-19-23)29(35)14-15-30(31,32)26-18-24(9-10-25(26)29)38-20-21-6-4-3-5-7-21/h3-11,18-19,22,28,35H,12-17,20H2,1-2H3
InChIKeyHQDUGMJTHAQDFN-UHFFFAOYSA-N
XLogP5.62
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol?
The IUPAC name of 1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol (CID 170706427) is 1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol.
What is the SMILES notation for 1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol?
The canonical SMILES for 1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol is COC(OC)C1CCN(c2ccc(C3(O)CCC(F)(F)c4cc(OCc5ccccc5)ccc43)nc2)CC1.
What is the InChIKey of 1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol?
The InChIKey is HQDUGMJTHAQDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O4/c1-36-28(37-2)22-12-16-34(17-13-22)23-8-11-27(33-19-23)29(35)14-15-30(31,32)26-18-24(9-10-25(26)29)38-20-21-6-4-3-5-7-21/h3-11,18-19,22,28,35H,12-17,20H2,1-2H3.
What are the key properties of 1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol?
1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol has a molecular weight of 524.61 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(dimethoxymethyl)piperidin-1-yl]-2-pyridinyl]-4,4-difluoro-6-phenylmethoxy-2,3-dihydronaphthalen-1-ol is sourced from PubChem (CID 170706427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).