4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

C29H27Cl2F3N4O5 — CID 144970649

IUPAC4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
SMILESCOc1ccc(C2=N[C@@H](c3ccc(O)cc3)[C@@H]([C@]3(C)C=C(Cl)C=C(Cl)C3)N2C(=O)N2CCNC(=O)C2)c(OC(F)(F)F)c1
InChIInChI=1S/C29H27Cl2F3N4O5/c1-28(13-17(30)11-18(31)14-28)25-24(16-3-5-19(39)6-4-16)36-26(38(25)27(41)37-10-9-35-23(40)15-37)21-8-7-20(42-2)12-22(21)43-29(32,33)34/h3-8,11-13,24-25,39H,9-10,14-15H2,1-2H3,(H,35,40)/t24-,25-,28+/m0/s1
InChIKeyODSINBCISYOZDQ-PNIUZAESSA-N
MW639.46 g/mol
LogP5.68
Rot. Bonds5

About 4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 144970649) has the molecular formula C29H27Cl2F3N4O5 and a molecular weight of 639.46 g/mol. Its IUPAC name is 4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
PubChem CID144970649
Molecular FormulaC29H27Cl2F3N4O5
Molecular Weight639.46 g/mol
Exact Mass638.13
IUPAC Name4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
SMILESCOc1ccc(C2=N[C@@H](c3ccc(O)cc3)[C@@H]([C@]3(C)C=C(Cl)C=C(Cl)C3)N2C(=O)N2CCNC(=O)C2)c(OC(F)(F)F)c1
InChIInChI=1S/C29H27Cl2F3N4O5/c1-28(13-17(30)11-18(31)14-28)25-24(16-3-5-19(39)6-4-16)36-26(38(25)27(41)37-10-9-35-23(40)15-37)21-8-7-20(42-2)12-22(21)43-29(32,33)34/h3-8,11-13,24-25,39H,9-10,14-15H2,1-2H3,(H,35,40)/t24-,25-,28+/m0/s1
InChIKeyODSINBCISYOZDQ-PNIUZAESSA-N
XLogP5.68
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.46
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one with MolForge

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Related Compounds

Nutlin 3
CID 11433190
4-(4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one
CID 216345
nutlin-3B
CID 16755649
(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4,5-dihydroimidazole-1-carboxamide
CID 57391155
(4R,5S)-N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carboxamide
CID 57391564
(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4,5-dihydroimidazole-1-carboxamide
CID 57392923
(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4,5-dihydroimidazole-1-carboxamide
CID 57398600
4-({(4s,5r)-4-(3-Chlorophenyl)-5-(4-Chlorophenyl)-2-[4-Methoxy-2-(Propan-2-Yloxy)phenyl]-4,5-Dihydro-1h-Imidazol-1-Yl}carbonyl)piperazin-2-One
CID 66837118
4-[(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 90062670
4-[(4R,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 90062671
4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 10129281
[5-(4-Chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 11227308

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The IUPAC name of 4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 144970649) is 4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is COc1ccc(C2=N[C@@H](c3ccc(O)cc3)[C@@H]([C@]3(C)C=C(Cl)C=C(Cl)C3)N2C(=O)N2CCNC(=O)C2)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The InChIKey is ODSINBCISYOZDQ-PNIUZAESSA-N. The full InChI is InChI=1S/C29H27Cl2F3N4O5/c1-28(13-17(30)11-18(31)14-28)25-24(16-3-5-19(39)6-4-16)36-26(38(25)27(41)37-10-9-35-23(40)15-37)21-8-7-20(42-2)12-22(21)43-29(32,33)34/h3-8,11-13,24-25,39H,9-10,14-15H2,1-2H3,(H,35,40)/t24-,25-,28+/m0/s1.
What are the key properties of 4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 639.46 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5R)-5-[(1S)-3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl]-4-(4-hydroxyphenyl)-2-[4-methoxy-2-(trifluoromethoxy)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 144970649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).