2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C32H39F3N6O6 — CID 68862385

IUPAC2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC=C(c2cc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H38N6O4.C2HF3O2/c1-29(2)7-5-21(6-8-29)24-17-22(3-4-25(24)34-28(39)27-32-19-23(18-31)33-27)30(9-15-40-16-10-30)36-13-11-35(12-14-36)20-26(37)38;3-2(4,5)1(6)7/h3-5,17,19H,6-16,20H2,1-2H3,(H,32,33)(H,34,39)(H,37,38);(H,6,7)
InChIKeyADXOGMJVJYBFBA-UHFFFAOYSA-N
MW660.69 g/mol
LogP4.47
Rot. Bonds7

About 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 68862385) has the molecular formula C32H39F3N6O6 and a molecular weight of 660.69 g/mol. Its IUPAC name is 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID68862385
Molecular FormulaC32H39F3N6O6
Molecular Weight660.69 g/mol
Exact Mass660.29
IUPAC Name2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC=C(c2cc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H38N6O4.C2HF3O2/c1-29(2)7-5-21(6-8-29)24-17-22(3-4-25(24)34-28(39)27-32-19-23(18-31)33-27)30(9-15-40-16-10-30)36-13-11-35(12-14-36)20-26(37)38;3-2(4,5)1(6)7/h3-5,17,19H,6-16,20H2,1-2H3,(H,32,33)(H,34,39)(H,37,38);(H,6,7)
InChIKeyADXOGMJVJYBFBA-UHFFFAOYSA-N
XLogP4.47
TPSA171.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.69
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid 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 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 68862385) is 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is CC1(C)CC=C(c2cc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ADXOGMJVJYBFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4.C2HF3O2/c1-29(2)7-5-21(6-8-29)24-17-22(3-4-25(24)34-28(39)27-32-19-23(18-31)33-27)30(9-15-40-16-10-30)36-13-11-35(12-14-36)20-26(37)38;3-2(4,5)1(6)7/h3-5,17,19H,6-16,20H2,1-2H3,(H,32,33)(H,34,39)(H,37,38);(H,6,7).
What are the key properties of 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 660.69 g/mol, XLogP of 4.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68862385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).