[1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C22H24Cl2N4O2 — CID 112820287

IUPAC[1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN1C(=O)c1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H24Cl2N4O2/c23-18-6-5-17(13-19(18)24)21(29)28-8-2-4-20(28)22(30)27-11-9-26(10-12-27)15-16-3-1-7-25-14-16/h1,3,5-7,13-14,20H,2,4,8-12,15H2
InChIKeyLKQILUWRIGSSAD-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.34
Rot. Bonds4

About [1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

[1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 112820287) has the molecular formula C22H24Cl2N4O2 and a molecular weight of 447.37 g/mol. Its IUPAC name is [1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID112820287
Molecular FormulaC22H24Cl2N4O2
Molecular Weight447.37 g/mol
Exact Mass446.13
IUPAC Name[1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN1C(=O)c1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H24Cl2N4O2/c23-18-6-5-17(13-19(18)24)21(29)28-8-2-4-20(28)22(30)27-11-9-26(10-12-27)15-16-3-1-7-25-14-16/h1,3,5-7,13-14,20H,2,4,8-12,15H2
InChIKeyLKQILUWRIGSSAD-UHFFFAOYSA-N
XLogP3.34
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one
CID 136579470
(2S)-1-(3,4-dichlorobenzoyl)-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 51937768
(3,4-dichlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867001
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55513446
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579
(4-chloro-3-fluorophenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70766561
(2,3-dichlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19574158
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
(4-benzylpiperazin-1-yl)-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
CID 55973734

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 112820287) is [1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is O=C(C1CCCN1C(=O)c1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of [1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is LKQILUWRIGSSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2/c23-18-6-5-17(13-19(18)24)21(29)28-8-2-4-20(28)22(30)27-11-9-26(10-12-27)15-16-3-1-7-25-14-16/h1,3,5-7,13-14,20H,2,4,8-12,15H2.
What are the key properties of [1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
[1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 447.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112820287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).