6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol

C29H37F2NO3 — CID 170706029

IUPAC6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol
SMILESCOC(OC)C1CCN(c2ccc(C3c4ccc(O)cc4C(F)(F)CC3C(C)C3CC3)cc2)CC1
InChIInChI=1S/C29H37F2NO3/c1-18(19-4-5-19)25-17-29(30,31)26-16-23(33)10-11-24(26)27(25)20-6-8-22(9-7-20)32-14-12-21(13-15-32)28(34-2)35-3/h6-11,16,18-19,21,25,27-28,33H,4-5,12-15,17H2,1-3H3
InChIKeyAIHNVPHMVZWGER-UHFFFAOYSA-N
MW485.62 g/mol
LogP6.52
Rot. Bonds7

About 6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol

6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol (PubChem CID 170706029) has the molecular formula C29H37F2NO3 and a molecular weight of 485.62 g/mol. Its IUPAC name is 6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol.

Molecular Properties

Compound Name6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol
PubChem CID170706029
Molecular FormulaC29H37F2NO3
Molecular Weight485.62 g/mol
Exact Mass485.27
IUPAC Name6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol
SMILESCOC(OC)C1CCN(c2ccc(C3c4ccc(O)cc4C(F)(F)CC3C(C)C3CC3)cc2)CC1
InChIInChI=1S/C29H37F2NO3/c1-18(19-4-5-19)25-17-29(30,31)26-16-23(33)10-11-24(26)27(25)20-6-8-22(9-7-20)32-14-12-21(13-15-32)28(34-2)35-3/h6-11,16,18-19,21,25,27-28,33H,4-5,12-15,17H2,1-3H3
InChIKeyAIHNVPHMVZWGER-UHFFFAOYSA-N
XLogP6.52
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol?
The IUPAC name of 6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol (CID 170706029) is 6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol.
What is the SMILES notation for 6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol?
The canonical SMILES for 6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol is COC(OC)C1CCN(c2ccc(C3c4ccc(O)cc4C(F)(F)CC3C(C)C3CC3)cc2)CC1.
What is the InChIKey of 6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol?
The InChIKey is AIHNVPHMVZWGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2NO3/c1-18(19-4-5-19)25-17-29(30,31)26-16-23(33)10-11-24(26)27(25)20-6-8-22(9-7-20)32-14-12-21(13-15-32)28(34-2)35-3/h6-11,16,18-19,21,25,27-28,33H,4-5,12-15,17H2,1-3H3.
What are the key properties of 6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol?
6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol has a molecular weight of 485.62 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol is sourced from PubChem (CID 170706029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).