[(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone

C38H44Cl2N4O2 — CID 68682819

IUPAC[(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCC(C)Oc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN2CCC=C2C1
InChIInChI=1S/C38H44Cl2N4O2/c1-25(2)46-33-23-28(36(3,4)5)14-19-32(33)34-41-37(6,26-10-15-29(39)16-11-26)38(7,27-12-17-30(40)18-13-27)44(34)35(45)43-22-21-42-20-8-9-31(42)24-43/h9-19,23,25H,8,20-22,24H2,1-7H3/t37-,38+/m0/s1
InChIKeyCPDTYGHLUODAMD-QPPIDDCLSA-N
MW659.70 g/mol
LogP9.00
Rot. Bonds5

About [(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone

[(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (PubChem CID 68682819) has the molecular formula C38H44Cl2N4O2 and a molecular weight of 659.70 g/mol. Its IUPAC name is [(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
PubChem CID68682819
Molecular FormulaC38H44Cl2N4O2
Molecular Weight659.70 g/mol
Exact Mass658.28
IUPAC Name[(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCC(C)Oc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN2CCC=C2C1
InChIInChI=1S/C38H44Cl2N4O2/c1-25(2)46-33-23-28(36(3,4)5)14-19-32(33)34-41-37(6,26-10-15-29(39)16-11-26)38(7,27-12-17-30(40)18-13-27)44(34)35(45)43-22-21-42-20-8-9-31(42)24-43/h9-19,23,25H,8,20-22,24H2,1-7H3/t37-,38+/m0/s1
InChIKeyCPDTYGHLUODAMD-QPPIDDCLSA-N
XLogP9.00
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.70
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone with MolForge

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Related Compounds

[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 139445339
3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide
CID 175709693
2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 50878542
[(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
CID 57379041
2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;dihydrochloride
CID 78357899
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 68686309
5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]imidazol-2-yl]-2-chloro-4-propan-2-yloxybenzenesulfonamide
CID 86720045
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone
CID 70947898
1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-4-[hydroxy(dimethyl)silyl]butan-1-one;1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-3-[hydroxy(dimethyl)silyl]propan-1-one;[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-[hydroxy(dimethyl)silyl]propyl]piperazin-1-yl]methanone
CID 158708107
2-[1-[2-(4-chloro-5-methylsulfonyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]acetamide
CID 123685420
2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 86720043
4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride
CID 73408763

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The IUPAC name of [(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (CID 68682819) is [(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.
What is the SMILES notation for [(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The canonical SMILES for [(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is CC(C)Oc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN2CCC=C2C1.
What is the InChIKey of [(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The InChIKey is CPDTYGHLUODAMD-QPPIDDCLSA-N. The full InChI is InChI=1S/C38H44Cl2N4O2/c1-25(2)46-33-23-28(36(3,4)5)14-19-32(33)34-41-37(6,26-10-15-29(39)16-11-26)38(7,27-12-17-30(40)18-13-27)44(34)35(45)43-22-21-42-20-8-9-31(42)24-43/h9-19,23,25H,8,20-22,24H2,1-7H3/t37-,38+/m0/s1.
What are the key properties of [(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
[(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone has a molecular weight of 659.70 g/mol, XLogP of 9.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2-(4-tert-butyl-2-propan-2-yloxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is sourced from PubChem (CID 68682819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).