(3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol

C17H22ClFN4O2 — CID 97435047

IUPAC(3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol
SMILESCOCCc1nc(CN2CCC[C@@H](O)C2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H22ClFN4O2/c1-25-8-6-16-20-17(11-22-7-2-3-13(24)10-22)23(21-16)12-4-5-15(19)14(18)9-12/h4-5,9,13,24H,2-3,6-8,10-11H2,1H3/t13-/m1/s1
InChIKeyYQAMNEMMESVUEU-CYBMUJFWSA-N
MW368.84 g/mol
LogP2.21
Rot. Bonds6

About (3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol

(3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol (PubChem CID 97435047) has the molecular formula C17H22ClFN4O2 and a molecular weight of 368.84 g/mol. Its IUPAC name is (3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol
PubChem CID97435047
Molecular FormulaC17H22ClFN4O2
Molecular Weight368.84 g/mol
Exact Mass368.14
IUPAC Name(3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol
SMILESCOCCc1nc(CN2CCC[C@@H](O)C2)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C17H22ClFN4O2/c1-25-8-6-16-20-17(11-22-7-2-3-13(24)10-22)23(21-16)12-4-5-15(19)14(18)9-12/h4-5,9,13,24H,2-3,6-8,10-11H2,1H3/t13-/m1/s1
InChIKeyYQAMNEMMESVUEU-CYBMUJFWSA-N
XLogP2.21
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol with MolForge

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-(triazol-1-ylmethyl)-1,2,4-triazole
CID 72887404
1-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]piperidin-3-ol
CID 70711620
1-[(2,6-dichloro-4-pyridinyl)methyl]piperidin-3-ol
CID 110904761
1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole
CID 169041952
(3R)-1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]piperidin-3-ol
CID 95378823
1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol
CID 155966337
(3S)-1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]piperidin-3-ol
CID 95876935
2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82482089
1-[(5-chloro-1-methylimidazol-2-yl)methyl]piperidin-3-ol
CID 60690023
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-amine
CID 24904788

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol?
The IUPAC name of (3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol (CID 97435047) is (3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol is COCCc1nc(CN2CCC[C@@H](O)C2)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of (3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol?
The InChIKey is YQAMNEMMESVUEU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22ClFN4O2/c1-25-8-6-16-20-17(11-22-7-2-3-13(24)10-22)23(21-16)12-4-5-15(19)14(18)9-12/h4-5,9,13,24H,2-3,6-8,10-11H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol?
(3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol has a molecular weight of 368.84 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-(3-chloro-4-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 97435047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).