4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one

C29H26F6N4O2 — CID 146587600

IUPAC4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one
SMILESCc1cccc(C2C(c3ccc(C(F)(F)F)cc3)N=C(c3ccc(C(F)(F)F)cc3)N2C(O)N2CCNC(=O)C2)c1
InChIInChI=1S/C29H26F6N4O2/c1-17-3-2-4-20(15-17)25-24(18-5-9-21(10-6-18)28(30,31)32)37-26(19-7-11-22(12-8-19)29(33,34)35)39(25)27(41)38-14-13-36-23(40)16-38/h2-12,15,24-25,27,41H,13-14,16H2,1H3,(H,36,40)
InChIKeyYANNIBVPTMZDII-UHFFFAOYSA-N
MW576.54 g/mol
LogP5.29
Rot. Bonds5

About 4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one

4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one (PubChem CID 146587600) has the molecular formula C29H26F6N4O2 and a molecular weight of 576.54 g/mol. Its IUPAC name is 4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one
PubChem CID146587600
Molecular FormulaC29H26F6N4O2
Molecular Weight576.54 g/mol
Exact Mass576.20
IUPAC Name4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one
SMILESCc1cccc(C2C(c3ccc(C(F)(F)F)cc3)N=C(c3ccc(C(F)(F)F)cc3)N2C(O)N2CCNC(=O)C2)c1
InChIInChI=1S/C29H26F6N4O2/c1-17-3-2-4-20(15-17)25-24(18-5-9-21(10-6-18)28(30,31)32)37-26(19-7-11-22(12-8-19)29(33,34)35)39(25)27(41)38-14-13-36-23(40)16-38/h2-12,15,24-25,27,41H,13-14,16H2,1H3,(H,36,40)
InChIKeyYANNIBVPTMZDII-UHFFFAOYSA-N
XLogP5.29
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one (CID 146587600) is 4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one is Cc1cccc(C2C(c3ccc(C(F)(F)F)cc3)N=C(c3ccc(C(F)(F)F)cc3)N2C(O)N2CCNC(=O)C2)c1.
What is the InChIKey of 4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one?
The InChIKey is YANNIBVPTMZDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O2/c1-17-3-2-4-20(15-17)25-24(18-5-9-21(10-6-18)28(30,31)32)37-26(19-7-11-22(12-8-19)29(33,34)35)39(25)27(41)38-14-13-36-23(40)16-38/h2-12,15,24-25,27,41H,13-14,16H2,1H3,(H,36,40).
What are the key properties of 4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one?
4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one has a molecular weight of 576.54 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[5-(3-methylphenyl)-2,4-bis[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]piperazin-2-one is sourced from PubChem (CID 146587600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).