[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone

C22H22ClFN4O — CID 25479906

IUPAC[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone
SMILESCc1ccccc1[C@H]1CCCN(C(=O)c2cn(Cc3ccc(F)cc3Cl)nn2)C1
InChIInChI=1S/C22H22ClFN4O/c1-15-5-2-3-7-19(15)16-6-4-10-27(12-16)22(29)21-14-28(26-25-21)13-17-8-9-18(24)11-20(17)23/h2-3,5,7-9,11,14,16H,4,6,10,12-13H2,1H3/t16-/m0/s1
InChIKeyAQVVCYCQVRCEGS-INIZCTEOSA-N
MW412.90 g/mol
LogP4.45
Rot. Bonds4

About [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone

[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone (PubChem CID 25479906) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone
PubChem CID25479906
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone
SMILESCc1ccccc1[C@H]1CCCN(C(=O)c2cn(Cc3ccc(F)cc3Cl)nn2)C1
InChIInChI=1S/C22H22ClFN4O/c1-15-5-2-3-7-19(15)16-6-4-10-27(12-16)22(29)21-14-28(26-25-21)13-17-8-9-18(24)11-20(17)23/h2-3,5,7-9,11,14,16H,4,6,10,12-13H2,1H3/t16-/m0/s1
InChIKeyAQVVCYCQVRCEGS-INIZCTEOSA-N
XLogP4.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294819
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294824
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone
CID 42509865
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 25373858
4-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]-1-cyclopentylpiperazin-2-one
CID 25306791
[(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25306511
[1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25449029
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25279493
[(3S)-3-(methoxymethyl)piperidin-1-yl]-[1-[(2-methylphenyl)methyl]triazol-4-yl]methanone
CID 26337295
3-chloro-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70763427
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]-[1-(naphthalen-1-ylmethyl)triazol-4-yl]methanone
CID 26407162

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone (CID 25479906) is [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone is Cc1ccccc1[C@H]1CCCN(C(=O)c2cn(Cc3ccc(F)cc3Cl)nn2)C1.
What is the InChIKey of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone?
The InChIKey is AQVVCYCQVRCEGS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-15-5-2-3-7-19(15)16-6-4-10-27(12-16)22(29)21-14-28(26-25-21)13-17-8-9-18(24)11-20(17)23/h2-3,5,7-9,11,14,16H,4,6,10,12-13H2,1H3/t16-/m0/s1.
What are the key properties of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone?
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone has a molecular weight of 412.90 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 25479906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).