[2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone

C21H21BrN4O2 — CID 55889459

IUPAC[2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1cccc(-n2nnc(C(=O)N3CCCC3c3cccc(Br)c3)c2C)c1
InChIInChI=1S/C21H21BrN4O2/c1-14-20(23-24-26(14)17-8-4-9-18(13-17)28-2)21(27)25-11-5-10-19(25)15-6-3-7-16(22)12-15/h3-4,6-9,12-13,19H,5,10-11H2,1-2H3
InChIKeyXPTMSCBKLFZBBS-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.32
Rot. Bonds4

About [2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone

[2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 55889459) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is [2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID55889459
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name[2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1cccc(-n2nnc(C(=O)N3CCCC3c3cccc(Br)c3)c2C)c1
InChIInChI=1S/C21H21BrN4O2/c1-14-20(23-24-26(14)17-8-4-9-18(13-17)28-2)21(27)25-11-5-10-19(25)15-6-3-7-16(22)12-15/h3-4,6-9,12-13,19H,5,10-11H2,1-2H3
InChIKeyXPTMSCBKLFZBBS-UHFFFAOYSA-N
XLogP4.32
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124693006
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649295
1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
CID 39888524
N-(3-bromophenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86986361
N-(4-methoxyphenyl)-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
CID 55872290
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560541
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876
[2-(3-methoxyphenyl)azetidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone
CID 74249670
3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 46536557
[1-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55955832
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-bromophenyl)-5-methyltriazol-4-yl]methanone
CID 119410041

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone (CID 55889459) is [2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone is COc1cccc(-n2nnc(C(=O)N3CCCC3c3cccc(Br)c3)c2C)c1.
What is the InChIKey of [2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is XPTMSCBKLFZBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-14-20(23-24-26(14)17-8-4-9-18(13-17)28-2)21(27)25-11-5-10-19(25)15-6-3-7-16(22)12-15/h3-4,6-9,12-13,19H,5,10-11H2,1-2H3.
What are the key properties of [2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
[2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 441.33 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)pyrrolidin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 55889459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).