[1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C30H32FN3O3 — CID 42680503

IUPAC[1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2CN(C(=O)c3ccc(F)cc3)CC2c2ccc(C)cc2)CC1
InChIInChI=1S/C30H32FN3O3/c1-21-7-9-22(10-8-21)25-19-34(29(35)23-11-13-24(31)14-12-23)20-26(25)30(36)33-17-15-32(16-18-33)27-5-3-4-6-28(27)37-2/h3-14,25-26H,15-20H2,1-2H3
InChIKeyMSDKARGNRHARMS-UHFFFAOYSA-N
MW501.60 g/mol
LogP4.35
Rot. Bonds5

About [1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 42680503) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is [1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID42680503
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Name[1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2CN(C(=O)c3ccc(F)cc3)CC2c2ccc(C)cc2)CC1
InChIInChI=1S/C30H32FN3O3/c1-21-7-9-22(10-8-21)25-19-34(29(35)23-11-13-24(31)14-12-23)20-26(25)30(36)33-17-15-32(16-18-33)27-5-3-4-6-28(27)37-2/h3-14,25-26H,15-20H2,1-2H3
InChIKeyMSDKARGNRHARMS-UHFFFAOYSA-N
XLogP4.35
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-(4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 93149747
1-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 42826267
[1-(4-methylbenzoyl)-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42825811
[(3S,4R)-1-(4-fluorobenzoyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93151591
[(3R,4R)-4-(4-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 93148899
[1-(3-chlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42826347
[1-benzoyl-4-(3-methoxyphenyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42682036
[(3R,4R)-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 93151909
[4-(2-methylphenyl)piperazin-1-yl]-[4-(4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methanone
CID 42680513
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R)-1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]methanone
CID 98442583
[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 93148949
[1-(2,4-dichlorobenzoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42680661

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 42680503) is [1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)C2CN(C(=O)c3ccc(F)cc3)CC2c2ccc(C)cc2)CC1.
What is the InChIKey of [1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is MSDKARGNRHARMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-21-7-9-22(10-8-21)25-19-34(29(35)23-11-13-24(31)14-12-23)20-26(25)30(36)33-17-15-32(16-18-33)27-5-3-4-6-28(27)37-2/h3-14,25-26H,15-20H2,1-2H3.
What are the key properties of [1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 501.60 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorobenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42680503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).