4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile

C30H27ClFN5O3 — CID 123429964

IUPAC4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(C#N)ccc1C1=NC(c2ccc(Cl)cc2)C(c2cccc(F)c2)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C30H27ClFN5O3/c1-18(2)40-25-14-19(16-33)6-11-24(25)29-35-27(20-7-9-22(31)10-8-20)28(21-4-3-5-23(32)15-21)37(29)30(39)36-13-12-34-26(38)17-36/h3-11,14-15,18,27-28H,12-13,17H2,1-2H3,(H,34,38)
InChIKeyMNILAWIPFUYEJP-UHFFFAOYSA-N
MW560.03 g/mol
LogP5.23
Rot. Bonds5

About 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile

4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile (PubChem CID 123429964) has the molecular formula C30H27ClFN5O3 and a molecular weight of 560.03 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
PubChem CID123429964
Molecular FormulaC30H27ClFN5O3
Molecular Weight560.03 g/mol
Exact Mass559.18
IUPAC Name4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(C#N)ccc1C1=NC(c2ccc(Cl)cc2)C(c2cccc(F)c2)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C30H27ClFN5O3/c1-18(2)40-25-14-19(16-33)6-11-24(25)29-35-27(20-7-9-22(31)10-8-20)28(21-4-3-5-23(32)15-21)37(29)30(39)36-13-12-34-26(38)17-36/h3-11,14-15,18,27-28H,12-13,17H2,1-2H3,(H,34,38)
InChIKeyMNILAWIPFUYEJP-UHFFFAOYSA-N
XLogP5.23
TPSA98.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.03
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile (CID 123429964) is 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile is CC(C)Oc1cc(C#N)ccc1C1=NC(c2ccc(Cl)cc2)C(c2cccc(F)c2)N1C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?
The InChIKey is MNILAWIPFUYEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O3/c1-18(2)40-25-14-19(16-33)6-11-24(25)29-35-27(20-7-9-22(31)10-8-20)28(21-4-3-5-23(32)15-21)37(29)30(39)36-13-12-34-26(38)17-36/h3-11,14-15,18,27-28H,12-13,17H2,1-2H3,(H,34,38).
What are the key properties of 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?
4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile has a molecular weight of 560.03 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-5-(3-fluorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123429964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).