(5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C30H39F2NO3 — CID 170649255

IUPAC(5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3C3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C30H39F2NO3/c1-35-29(36-2)22-13-17-33(18-14-22)24-6-3-21(4-7-24)28-26(20-11-15-30(31,32)16-12-20)9-5-23-19-25(34)8-10-27(23)28/h3-4,6-8,10,19-20,22,26,28-29,34H,5,9,11-18H2,1-2H3/t26-,28+/m1/s1
InChIKeyOSKCPTIZFVQZTH-IAPPQJPRSA-N
MW499.64 g/mol
LogP6.75
Rot. Bonds6

About (5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 170649255) has the molecular formula C30H39F2NO3 and a molecular weight of 499.64 g/mol. Its IUPAC name is (5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID170649255
Molecular FormulaC30H39F2NO3
Molecular Weight499.64 g/mol
Exact Mass499.29
IUPAC Name(5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3C3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C30H39F2NO3/c1-35-29(36-2)22-13-17-33(18-14-22)24-6-3-21(4-7-24)28-26(20-11-15-30(31,32)16-12-20)9-5-23-19-25(34)8-10-27(23)28/h3-4,6-8,10,19-20,22,26,28-29,34H,5,9,11-18H2,1-2H3/t26-,28+/m1/s1
InChIKeyOSKCPTIZFVQZTH-IAPPQJPRSA-N
XLogP6.75
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.75
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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Related Compounds

(5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-ethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170706494
(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 175878046
(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-pyridin-4-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170705963
(5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170707056
2-[(5R,6R)-6-cyclopentyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol
CID 171059030
(5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170706311
5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 175994168
(5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170706271
5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;pyrrolidine
CID 178025148
6-(1-cyclopropylethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6,7-dihydro-5H-naphthalen-2-ol
CID 170706029
1-[4-[(1R,2R)-2-cyclopentyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170649258
1-[4-[(1R,2R)-2-cyclobutyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 170649267

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 170649255) is (5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3C3CCC(F)(F)CC3)cc2)CC1.
What is the InChIKey of (5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is OSKCPTIZFVQZTH-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H39F2NO3/c1-35-29(36-2)22-13-17-33(18-14-22)24-6-3-21(4-7-24)28-26(20-11-15-30(31,32)16-12-20)9-5-23-19-25(34)8-10-27(23)28/h3-4,6-8,10,19-20,22,26,28-29,34H,5,9,11-18H2,1-2H3/t26-,28+/m1/s1.
What are the key properties of (5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
(5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 499.64 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(4,4-difluorocyclohexyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 170649255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).