[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

C26H32N4O3 — CID 25450432

IUPAC[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCOc1ccc(CN2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1Cn1cncn1
InChIInChI=1S/C26H32N4O3/c1-19(2)33-24-8-4-6-21(13-24)26(31)22-7-5-11-29(15-22)14-20-9-10-25(32-3)23(12-20)16-30-18-27-17-28-30/h4,6,8-10,12-13,17-19,22H,5,7,11,14-16H2,1-3H3/t22-/m0/s1
InChIKeyWHUDRYRLXIKDNU-QFIPXVFZSA-N
MW448.57 g/mol
LogP4.22
Rot. Bonds9

About [(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone

[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (PubChem CID 25450432) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is [(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
PubChem CID25450432
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCOc1ccc(CN2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1Cn1cncn1
InChIInChI=1S/C26H32N4O3/c1-19(2)33-24-8-4-6-21(13-24)26(31)22-7-5-11-29(15-22)14-20-9-10-25(32-3)23(12-20)16-30-18-27-17-28-30/h4,6,8-10,12-13,17-19,22H,5,7,11,14-16H2,1-3H3/t22-/m0/s1
InChIKeyWHUDRYRLXIKDNU-QFIPXVFZSA-N
XLogP4.22
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 131952432
[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42453819
[1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45244750
[(3R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 26336876
[1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45220380
[(3S)-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42216012
(3-methoxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45218080
(3-chlorophenyl)-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516135
(3-chlorophenyl)-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516133
[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 23723344
(3-propan-2-yloxyphenyl)-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methanone
CID 45172268
[(3S)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 25395452

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone (CID 25450432) is [(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is COc1ccc(CN2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1Cn1cncn1.
What is the InChIKey of [(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
The InChIKey is WHUDRYRLXIKDNU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-19(2)33-24-8-4-6-21(13-24)26(31)22-7-5-11-29(15-22)14-20-9-10-25(32-3)23(12-20)16-30-18-27-17-28-30/h4,6,8-10,12-13,17-19,22H,5,7,11,14-16H2,1-3H3/t22-/m0/s1.
What are the key properties of [(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone?
[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 448.57 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 25450432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).