[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone

C19H24ClN5O2 — CID 42398197

IUPAC[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cn(C2CCN(Cc3cc(Cl)ccc3O)CC2)nn1)N1CCCC1
InChIInChI=1S/C19H24ClN5O2/c20-15-3-4-18(26)14(11-15)12-23-9-5-16(6-10-23)25-13-17(21-22-25)19(27)24-7-1-2-8-24/h3-4,11,13,16,26H,1-2,5-10,12H2
InChIKeyHTGRTUQGAUOFLB-UHFFFAOYSA-N
MW389.89 g/mol
LogP2.71
Rot. Bonds4

About [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone

[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42398197) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID42398197
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Name[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cn(C2CCN(Cc3cc(Cl)ccc3O)CC2)nn1)N1CCCC1
InChIInChI=1S/C19H24ClN5O2/c20-15-3-4-18(26)14(11-15)12-23-9-5-16(6-10-23)25-13-17(21-22-25)19(27)24-7-1-2-8-24/h3-4,11,13,16,26H,1-2,5-10,12H2
InChIKeyHTGRTUQGAUOFLB-UHFFFAOYSA-N
XLogP2.71
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[1-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42319702
[1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42501917
N-cyclopentyl-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]triazole-4-carboxamide
CID 42419244
[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42247558
[1-(1-cycloheptylpiperidin-4-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 26318869
[1-[1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]-morpholin-4-ylmethanone
CID 26322807
N,N-diethyl-1-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]triazole-4-carboxamide
CID 26399029
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
5-chloro-3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]-1H-indole-2-carboxamide
CID 42540416
1-[4-[(5-chloro-2-hydroxyphenyl)methylamino]cyclohexyl]-N-propan-2-yltriazole-4-carboxamide
CID 42324185
[1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 56718022
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-cycloheptyltriazol-4-yl)methanone
CID 42357046

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone (CID 42398197) is [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1cn(C2CCN(Cc3cc(Cl)ccc3O)CC2)nn1)N1CCCC1.
What is the InChIKey of [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HTGRTUQGAUOFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c20-15-3-4-18(26)14(11-15)12-23-9-5-16(6-10-23)25-13-17(21-22-25)19(27)24-7-1-2-8-24/h3-4,11,13,16,26H,1-2,5-10,12H2.
What are the key properties of [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 389.89 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42398197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).