[2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone

C29H32Cl2N4O2 — CID 68511064

IUPAC[2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1NCc1ccccc1)N1CC(O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C29H32Cl2N4O2/c30-23-8-6-22(7-9-23)18-33-12-14-34(15-13-33)27-19-35(20-28(27)36)29(37)25-11-10-24(31)16-26(25)32-17-21-4-2-1-3-5-21/h1-11,16,27-28,32,36H,12-15,17-20H2
InChIKeyLPWGOLUGRDOOMV-UHFFFAOYSA-N
MW539.51 g/mol
LogP4.61
Rot. Bonds7

About [2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone

[2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 68511064) has the molecular formula C29H32Cl2N4O2 and a molecular weight of 539.51 g/mol. Its IUPAC name is [2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID68511064
Molecular FormulaC29H32Cl2N4O2
Molecular Weight539.51 g/mol
Exact Mass538.19
IUPAC Name[2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1NCc1ccccc1)N1CC(O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C29H32Cl2N4O2/c30-23-8-6-22(7-9-23)18-33-12-14-34(15-13-33)27-19-35(20-28(27)36)29(37)25-11-10-24(31)16-26(25)32-17-21-4-2-1-3-5-21/h1-11,16,27-28,32,36H,12-15,17-20H2
InChIKeyLPWGOLUGRDOOMV-UHFFFAOYSA-N
XLogP4.61
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 86645327
(4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 68511077
(4-chlorophenyl)-[3-[4-(furan-3-ylmethyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68511487
1-[4-[1-(4-chlorobenzoyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 68507472
[4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone
CID 52703546
2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate
CID 163832011
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
N-[5-chloro-2-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]phenyl]propanamide
CID 163315548
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900803
1-(1H-benzimidazol-2-yl)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
CID 66968497
4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline
CID 1017282

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone (CID 68511064) is [2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)cc1NCc1ccccc1)N1CC(O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of [2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is LPWGOLUGRDOOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O2/c30-23-8-6-22(7-9-23)18-33-12-14-34(15-13-33)27-19-35(20-28(27)36)29(37)25-11-10-24(31)16-26(25)32-17-21-4-2-1-3-5-21/h1-11,16,27-28,32,36H,12-15,17-20H2.
What are the key properties of [2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone?
[2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 539.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 68511064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).