1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine

C31H41F2NO3 — CID 170706069

IUPAC1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine
SMILESCOc1ccc2c(c1)CCC(C1CCCCC1)C2c1c(F)cc(N2CCC(C(OC)OC)CC2)cc1F
InChIInChI=1S/C31H41F2NO3/c1-35-24-10-12-26-22(17-24)9-11-25(20-7-5-4-6-8-20)29(26)30-27(32)18-23(19-28(30)33)34-15-13-21(14-16-34)31(36-2)37-3/h10,12,17-21,25,29,31H,4-9,11,13-16H2,1-3H3
InChIKeyORCVTPJXQZUTDM-UHFFFAOYSA-N
MW513.67 g/mol
LogP7.08
Rot. Bonds7

About 1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine

1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine (PubChem CID 170706069) has the molecular formula C31H41F2NO3 and a molecular weight of 513.67 g/mol. Its IUPAC name is 1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine.

Molecular Properties

Compound Name1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine
PubChem CID170706069
Molecular FormulaC31H41F2NO3
Molecular Weight513.67 g/mol
Exact Mass513.31
IUPAC Name1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine
SMILESCOc1ccc2c(c1)CCC(C1CCCCC1)C2c1c(F)cc(N2CCC(C(OC)OC)CC2)cc1F
InChIInChI=1S/C31H41F2NO3/c1-35-24-10-12-26-22(17-24)9-11-25(20-7-5-4-6-8-20)29(26)30-27(32)18-23(19-28(30)33)34-15-13-21(14-16-34)31(36-2)37-3/h10,12,17-21,25,29,31H,4-9,11,13-16H2,1-3H3
InChIKeyORCVTPJXQZUTDM-UHFFFAOYSA-N
XLogP7.08
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine?
The IUPAC name of 1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine (CID 170706069) is 1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine.
What is the SMILES notation for 1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine?
The canonical SMILES for 1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine is COc1ccc2c(c1)CCC(C1CCCCC1)C2c1c(F)cc(N2CCC(C(OC)OC)CC2)cc1F.
What is the InChIKey of 1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine?
The InChIKey is ORCVTPJXQZUTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2NO3/c1-35-24-10-12-26-22(17-24)9-11-25(20-7-5-4-6-8-20)29(26)30-27(32)18-23(19-28(30)33)34-15-13-21(14-16-34)31(36-2)37-3/h10,12,17-21,25,29,31H,4-9,11,13-16H2,1-3H3.
What are the key properties of 1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine?
1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine has a molecular weight of 513.67 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine is sourced from PubChem (CID 170706069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).