[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone

C23H25ClN4O2 — CID 25373858

IUPAC[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
SMILESCc1ccccc1OC[C@H]1CCCN(C(=O)c2cn(Cc3ccccc3Cl)nn2)C1
InChIInChI=1S/C23H25ClN4O2/c1-17-7-2-5-11-22(17)30-16-18-8-6-12-27(13-18)23(29)21-15-28(26-25-21)14-19-9-3-4-10-20(19)24/h2-5,7,9-11,15,18H,6,8,12-14,16H2,1H3/t18-/m0/s1
InChIKeyCYMACTKJEKJKHA-SFHVURJKSA-N
MW424.93 g/mol
LogP4.22
Rot. Bonds6

About [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone

[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone (PubChem CID 25373858) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
PubChem CID25373858
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
SMILESCc1ccccc1OC[C@H]1CCCN(C(=O)c2cn(Cc3ccccc3Cl)nn2)C1
InChIInChI=1S/C23H25ClN4O2/c1-17-7-2-5-11-22(17)30-16-18-8-6-12-27(13-18)23(29)21-15-28(26-25-21)14-19-9-3-4-10-20(19)24/h2-5,7,9-11,15,18H,6,8,12-14,16H2,1H3/t18-/m0/s1
InChIKeyCYMACTKJEKJKHA-SFHVURJKSA-N
XLogP4.22
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-(methoxymethyl)piperidin-1-yl]-[1-[(2-methylphenyl)methyl]triazol-4-yl]methanone
CID 26337295
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 25479906
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25279493
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
[2-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 46972019
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 26410534
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(3-methyl-2-phenylimidazo[4,5-b]pyrazin-5-yl)methanone
CID 166104821
[1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25449029
[3-(methoxymethyl)piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 45176076
[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 42287586

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone (CID 25373858) is [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone is Cc1ccccc1OC[C@H]1CCCN(C(=O)c2cn(Cc3ccccc3Cl)nn2)C1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone?
The InChIKey is CYMACTKJEKJKHA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-17-7-2-5-11-22(17)30-16-18-8-6-12-27(13-18)23(29)21-15-28(26-25-21)14-19-9-3-4-10-20(19)24/h2-5,7,9-11,15,18H,6,8,12-14,16H2,1H3/t18-/m0/s1.
What are the key properties of [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone?
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone has a molecular weight of 424.93 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 25373858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).