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

C32H43Cl2FN6O3 — CID 171345026

IUPAC[4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
SMILESCl.Cl.NCc1cn(Cc2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCNC5)c(C5CCCCC5)c4)CC3)c2)nn1
InChIInChI=1S/C32H41FN6O3.2ClH/c33-25-14-22(20-39-21-26(18-34)36-37-39)15-29(17-25)41-27-9-12-38(13-10-27)32(40)24-6-7-31(42-28-8-11-35-19-28)30(16-24)23-4-2-1-3-5-23;;/h6-7,14-17,21,23,27-28,35H,1-5,8-13,18-20,34H2;2*1H/t28-;;/m0../s1
InChIKeyUOHIWPZKYCCUGA-ZXVJYWQYSA-N
MW649.64 g/mol
LogP5.24
Rot. Bonds9

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

[4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride (PubChem CID 171345026) has the molecular formula C32H43Cl2FN6O3 and a molecular weight of 649.64 g/mol. Its IUPAC name is [4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
PubChem CID171345026
Molecular FormulaC32H43Cl2FN6O3
Molecular Weight649.64 g/mol
Exact Mass648.28
IUPAC Name[4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
SMILESCl.Cl.NCc1cn(Cc2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCNC5)c(C5CCCCC5)c4)CC3)c2)nn1
InChIInChI=1S/C32H41FN6O3.2ClH/c33-25-14-22(20-39-21-26(18-34)36-37-39)15-29(17-25)41-27-9-12-38(13-10-27)32(40)24-6-7-31(42-28-8-11-35-19-28)30(16-24)23-4-2-1-3-5-23;;/h6-7,14-17,21,23,27-28,35H,1-5,8-13,18-20,34H2;2*1H/t28-;;/m0../s1
InChIKeyUOHIWPZKYCCUGA-ZXVJYWQYSA-N
XLogP5.24
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.64
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride?
The IUPAC name of [4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride (CID 171345026) is [4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride.
What is the SMILES notation for [4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride?
The canonical SMILES for [4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride is Cl.Cl.NCc1cn(Cc2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCNC5)c(C5CCCCC5)c4)CC3)c2)nn1.
What is the InChIKey of [4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride?
The InChIKey is UOHIWPZKYCCUGA-ZXVJYWQYSA-N. The full InChI is InChI=1S/C32H41FN6O3.2ClH/c33-25-14-22(20-39-21-26(18-34)36-37-39)15-29(17-25)41-27-9-12-38(13-10-27)32(40)24-6-7-31(42-28-8-11-35-19-28)30(16-24)23-4-2-1-3-5-23;;/h6-7,14-17,21,23,27-28,35H,1-5,8-13,18-20,34H2;2*1H/t28-;;/m0../s1.
What are the key properties of [4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride?
[4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride has a molecular weight of 649.64 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-(aminomethyl)triazol-1-yl]methyl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride is sourced from PubChem (CID 171345026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).