[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride

C34H47Cl2FN6O3 — CID 171348161

IUPAC[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride
SMILESCN(C)Cc1cn(Cc2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCNC5)c(C5CCCCC5)c4)CC3)c2)nn1.Cl.Cl
InChIInChI=1S/C34H45FN6O3.2ClH/c1-39(2)22-28-23-41(38-37-28)21-24-16-27(35)19-31(17-24)43-29-11-14-40(15-12-29)34(42)26-8-9-33(44-30-10-13-36-20-30)32(18-26)25-6-4-3-5-7-25;;/h8-9,16-19,23,25,29-30,36H,3-7,10-15,20-22H2,1-2H3;2*1H/t30-;;/m0../s1
InChIKeyJYROQQLCTCTCDS-ARIINYJRSA-N
MW677.69 g/mol
LogP5.84
Rot. Bonds10

About [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride

[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride (PubChem CID 171348161) has the molecular formula C34H47Cl2FN6O3 and a molecular weight of 677.69 g/mol. Its IUPAC name is [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride
PubChem CID171348161
Molecular FormulaC34H47Cl2FN6O3
Molecular Weight677.69 g/mol
Exact Mass676.31
IUPAC Name[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride
SMILESCN(C)Cc1cn(Cc2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCNC5)c(C5CCCCC5)c4)CC3)c2)nn1.Cl.Cl
InChIInChI=1S/C34H45FN6O3.2ClH/c1-39(2)22-28-23-41(38-37-28)21-24-16-27(35)19-31(17-24)43-29-11-14-40(15-12-29)34(42)26-8-9-33(44-30-10-13-36-20-30)32(18-26)25-6-4-3-5-7-25;;/h8-9,16-19,23,25,29-30,36H,3-7,10-15,20-22H2,1-2H3;2*1H/t30-;;/m0../s1
InChIKeyJYROQQLCTCTCDS-ARIINYJRSA-N
XLogP5.84
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.69
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride (CID 171348161) is [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride is CN(C)Cc1cn(Cc2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCNC5)c(C5CCCCC5)c4)CC3)c2)nn1.Cl.Cl.
What is the InChIKey of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is JYROQQLCTCTCDS-ARIINYJRSA-N. The full InChI is InChI=1S/C34H45FN6O3.2ClH/c1-39(2)22-28-23-41(38-37-28)21-24-16-27(35)19-31(17-24)43-29-11-14-40(15-12-29)34(42)26-8-9-33(44-30-10-13-36-20-30)32(18-26)25-6-4-3-5-7-25;;/h8-9,16-19,23,25,29-30,36H,3-7,10-15,20-22H2,1-2H3;2*1H/t30-;;/m0../s1.
What are the key properties of [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride?
[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 677.69 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 171348161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).