[(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate

C27H29Cl2N5O5 — CID 135342200

IUPAC[(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
SMILESO=C(ON1C(=O)N[C@@H](Cc2ccc(Cl)cc2)C1=O)N1CCN(c2cccc(C(=O)N3CCCCC3)c2Cl)CC1
InChIInChI=1S/C27H29Cl2N5O5/c28-19-9-7-18(8-10-19)17-21-25(36)34(26(37)30-21)39-27(38)33-15-13-31(14-16-33)22-6-4-5-20(23(22)29)24(35)32-11-2-1-3-12-32/h4-10,21H,1-3,11-17H2,(H,30,37)/t21-/m0/s1
InChIKeyTXYIAZQWVSSSBK-NRFANRHFSA-N
MW574.47 g/mol
LogP3.96
Rot. Bonds5

About [(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate

[(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate (PubChem CID 135342200) has the molecular formula C27H29Cl2N5O5 and a molecular weight of 574.47 g/mol. Its IUPAC name is [(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
PubChem CID135342200
Molecular FormulaC27H29Cl2N5O5
Molecular Weight574.47 g/mol
Exact Mass573.15
IUPAC Name[(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate
SMILESO=C(ON1C(=O)N[C@@H](Cc2ccc(Cl)cc2)C1=O)N1CCN(c2cccc(C(=O)N3CCCCC3)c2Cl)CC1
InChIInChI=1S/C27H29Cl2N5O5/c28-19-9-7-18(8-10-19)17-21-25(36)34(26(37)30-21)39-27(38)33-15-13-31(14-16-33)22-6-4-5-20(23(22)29)24(35)32-11-2-1-3-12-32/h4-10,21H,1-3,11-17H2,(H,30,37)/t21-/m0/s1
InChIKeyTXYIAZQWVSSSBK-NRFANRHFSA-N
XLogP3.96
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl) 4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxylate
CID 135342155
1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
CID 145286557
4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride
CID 135342163
methyl 4-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 113080518
2-(4-chlorophenyl)ethyl 4-(2-chlorophenyl)piperazine-1-carboxylate
CID 6733654
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 166621358
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 119287866
(2,3-dichlorophenyl)-[4-(piperidin-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119930219
[4-(2,3-dichlorophenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 113080480
N-(4-chlorophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carboxamide
CID 113113026

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of [(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate (CID 135342200) is [(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for [(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for [(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate is O=C(ON1C(=O)N[C@@H](Cc2ccc(Cl)cc2)C1=O)N1CCN(c2cccc(C(=O)N3CCCCC3)c2Cl)CC1.
What is the InChIKey of [(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate?
The InChIKey is TXYIAZQWVSSSBK-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29Cl2N5O5/c28-19-9-7-18(8-10-19)17-21-25(36)34(26(37)30-21)39-27(38)33-15-13-31(14-16-33)22-6-4-5-20(23(22)29)24(35)32-11-2-1-3-12-32/h4-10,21H,1-3,11-17H2,(H,30,37)/t21-/m0/s1.
What are the key properties of [(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate?
[(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate has a molecular weight of 574.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-1-yl] 4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 135342200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).