[1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone

C23H24Cl2N2O — CID 44528935

IUPAC[1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
SMILESO=C(C1CCN(C(c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)N1CC=CC1
InChIInChI=1S/C23H24Cl2N2O/c24-20-9-8-19(16-21(20)25)22(17-6-2-1-3-7-17)26-14-10-18(11-15-26)23(28)27-12-4-5-13-27/h1-9,16,18,22H,10-15H2
InChIKeyDMZIVAAPUKWFTJ-UHFFFAOYSA-N
MW415.36 g/mol
LogP5.19
Rot. Bonds4

About [1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone

[1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone (PubChem CID 44528935) has the molecular formula C23H24Cl2N2O and a molecular weight of 415.36 g/mol. Its IUPAC name is [1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
PubChem CID44528935
Molecular FormulaC23H24Cl2N2O
Molecular Weight415.36 g/mol
Exact Mass414.13
IUPAC Name[1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
SMILESO=C(C1CCN(C(c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)N1CC=CC1
InChIInChI=1S/C23H24Cl2N2O/c24-20-9-8-19(16-21(20)25)22(17-6-2-1-3-7-17)26-14-10-18(11-15-26)23(28)27-12-4-5-13-27/h1-9,16,18,22H,10-15H2
InChIKeyDMZIVAAPUKWFTJ-UHFFFAOYSA-N
XLogP5.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)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

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 3082718
Lpk-26
CID 10043746
BRL 52537 hydrochloride
CID 11315337
2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 4545429
2-(3,4-Dichlorophenyl)-1-[2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone
CID 5244802
2-(3,4-dichlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 6603740
2-(3,4-Dichloro-phenyl)-1-(1-pyrrolidin-1-ylmethyl-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
CID 14726012
(threo)2-(3,4-Dichloro-phenyl)-1-[2-(1-dimethylamino-ethyl)-piperidin-1-yl]-ethanone(HCl)
CID 14810989
3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573205
2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 14810952
2-(3,4-Dichloro-phenyl)-1-(2-piperidin-1-ylmethyl-piperidin-1-yl)-ethanone
CID 14810957
2-(3,4-dichlorophenyl)-1-[(1R,3R)-3-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005472

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The IUPAC name of [1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone (CID 44528935) is [1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for [1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The canonical SMILES for [1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone is O=C(C1CCN(C(c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)N1CC=CC1.
What is the InChIKey of [1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The InChIKey is DMZIVAAPUKWFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O/c24-20-9-8-19(16-21(20)25)22(17-6-2-1-3-7-17)26-14-10-18(11-15-26)23(28)27-12-4-5-13-27/h1-9,16,18,22H,10-15H2.
What are the key properties of [1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone?
[1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone has a molecular weight of 415.36 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dichlorophenyl)-phenylmethyl]piperidin-4-yl]-(2,5-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 44528935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).