[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

C31H36Cl2N4O3 — CID 90427409

IUPAC[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C2(C(=O)N3CCN(C)CC3)N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2)c(OC(C)C)c1
InChIInChI=1S/C31H36Cl2N4O3/c1-20(2)40-27-19-25(39-4)13-14-26(27)31(30(38)37-17-15-36(3)16-18-37)34-28(21-5-9-23(32)10-6-21)29(35-31)22-7-11-24(33)12-8-22/h5-14,19-20,28-29,34-35H,15-18H2,1-4H3/t28-,29+,31?
InChIKeyIAEVOOAWCHMTOL-VTXQDPBMSA-N
MW583.56 g/mol
LogP5.39
Rot. Bonds7

About [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 90427409) has the molecular formula C31H36Cl2N4O3 and a molecular weight of 583.56 g/mol. Its IUPAC name is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID90427409
Molecular FormulaC31H36Cl2N4O3
Molecular Weight583.56 g/mol
Exact Mass582.22
IUPAC Name[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C2(C(=O)N3CCN(C)CC3)N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2)c(OC(C)C)c1
InChIInChI=1S/C31H36Cl2N4O3/c1-20(2)40-27-19-25(39-4)13-14-26(27)31(30(38)37-17-15-36(3)16-18-37)34-28(21-5-9-23(32)10-6-21)29(35-31)22-7-11-24(33)12-8-22/h5-14,19-20,28-29,34-35H,15-18H2,1-4H3/t28-,29+,31?
InChIKeyIAEVOOAWCHMTOL-VTXQDPBMSA-N
XLogP5.39
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 66978934
[4,5-bis(4-bromophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-morpholin-4-ylmethanone
CID 66978949
[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)imidazolidin-2-yl]-piperazin-1-ylmethanone
CID 66978990
[4,5-bis(4-chlorophenyl)-2-(4-ethyl-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-piperazin-1-ylmethanone
CID 66978963
[4,5-bis(4-chlorophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidin-2-yl]-piperazin-1-ylmethanone
CID 66979024
1-[4-[4,5-bis(4-bromophenyl)-2-(2,4-dimethoxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone
CID 123774324
1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone
CID 66978982
1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
CID 138612020
1-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
CID 24764418
1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 56677048
1-[4-[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
CID 166662756
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
CID 87843281

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 90427409) is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(C2(C(=O)N3CCN(C)CC3)N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2)c(OC(C)C)c1.
What is the InChIKey of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is IAEVOOAWCHMTOL-VTXQDPBMSA-N. The full InChI is InChI=1S/C31H36Cl2N4O3/c1-20(2)40-27-19-25(39-4)13-14-26(27)31(30(38)37-17-15-36(3)16-18-37)34-28(21-5-9-23(32)10-6-21)29(35-31)22-7-11-24(33)12-8-22/h5-14,19-20,28-29,34-35H,15-18H2,1-4H3/t28-,29+,31?.
What are the key properties of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 583.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 90427409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).