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

C27H33ClN4O4 — CID 166662756

IUPAC1-[4-[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](C)N2C(=O)N2CCN(C(C)=O)CC2)c(OC(C)C)c1
InChIInChI=1S/C27H33ClN4O4/c1-17(2)36-24-16-22(35-5)10-11-23(24)26-29-25(20-6-8-21(28)9-7-20)18(3)32(26)27(34)31-14-12-30(13-15-31)19(4)33/h6-11,16-18,25H,12-15H2,1-5H3/t18-,25-/m1/s1
InChIKeyDOJNQABGVVRIPE-IQGLISFBSA-N
MW513.04 g/mol
LogP4.61
Rot. Bonds5

About 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

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 (PubChem CID 166662756) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
PubChem CID166662756
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC Name1-[4-[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](C)N2C(=O)N2CCN(C(C)=O)CC2)c(OC(C)C)c1
InChIInChI=1S/C27H33ClN4O4/c1-17(2)36-24-16-22(35-5)10-11-23(24)26-29-25(20-6-8-21(28)9-7-20)18(3)32(26)27(34)31-14-12-30(13-15-31)19(4)33/h6-11,16-18,25H,12-15H2,1-5H3/t18-,25-/m1/s1
InChIKeyDOJNQABGVVRIPE-IQGLISFBSA-N
XLogP4.61
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
CID 58735103
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperazin-1-yl)methanone
CID 69141884
[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone
CID 10153050
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 22721098
4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-1-propan-2-ylpiperazin-2-one
CID 131999628
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 22721016
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone
CID 163269114
ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate
CID 68715815
4-[(4R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 71023979
tert-butyl N-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethyl]carbamate
CID 169042095

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](C)N2C(=O)N2CCN(C(C)=O)CC2)c(OC(C)C)c1.
What is the InChIKey of 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?
The InChIKey is DOJNQABGVVRIPE-IQGLISFBSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-17(2)36-24-16-22(35-5)10-11-23(24)26-29-25(20-6-8-21(28)9-7-20)18(3)32(26)27(34)31-14-12-30(13-15-31)19(4)33/h6-11,16-18,25H,12-15H2,1-5H3/t18-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 513.04 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166662756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).