[1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone

C23H33N5O2 — CID 45172354

IUPAC[1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CCC(C)N2CCC(n3cc(C(=O)N4CCCC4)nn3)CC2)cc1
InChIInChI=1S/C23H33N5O2/c1-18(5-6-19-7-9-21(30-2)10-8-19)26-15-11-20(12-16-26)28-17-22(24-25-28)23(29)27-13-3-4-14-27/h7-10,17-18,20H,3-6,11-16H2,1-2H3
InChIKeySWBILBYZBBQNFZ-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.18
Rot. Bonds7

About [1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone

[1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 45172354) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID45172354
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name[1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CCC(C)N2CCC(n3cc(C(=O)N4CCCC4)nn3)CC2)cc1
InChIInChI=1S/C23H33N5O2/c1-18(5-6-19-7-9-21(30-2)10-8-19)26-15-11-20(12-16-26)28-17-22(24-25-28)23(29)27-13-3-4-14-27/h7-10,17-18,20H,3-6,11-16H2,1-2H3
InChIKeySWBILBYZBBQNFZ-UHFFFAOYSA-N
XLogP3.18
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-1-[4-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 74441833
piperidin-1-yl-[1-[1-[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidin-4-yl]triazol-4-yl]methanone
CID 42238220
(1-cyclohexyltriazol-4-yl)-[(3R)-3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]methanone
CID 42190508
[1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 56718022
[1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 26351120
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119766019
(4-methoxyphenyl)-[1-(1-piperidin-4-yltriazole-4-carbonyl)piperidin-4-yl]methanone;hydrochloride
CID 119699792
[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42272938
[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-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25311591
[1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42501917

Frequently Asked Questions

What is the IUPAC name of [1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone (CID 45172354) is [1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone is COc1ccc(CCC(C)N2CCC(n3cc(C(=O)N4CCCC4)nn3)CC2)cc1.
What is the InChIKey of [1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SWBILBYZBBQNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-18(5-6-19-7-9-21(30-2)10-8-19)26-15-11-20(12-16-26)28-17-22(24-25-28)23(29)27-13-3-4-14-27/h7-10,17-18,20H,3-6,11-16H2,1-2H3.
What are the key properties of [1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
[1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 411.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[4-(4-methoxyphenyl)butan-2-yl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45172354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).