3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

C36H35F6N3O6 — CID 23526565

IUPAC3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESCC(C)(C)C1CC=C(c2ccc(N(Cc3ccc(C(=O)NCC(F)(F)C(=O)O)cc3)C(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)cc2)CC1
InChIInChI=1S/C36H35F6N3O6/c1-33(2,3)25-12-8-22(9-13-25)23-10-15-27(16-11-23)45(19-21-4-6-24(7-5-21)30(46)43-20-34(37,38)31(47)48)32(49)44-26-14-17-29-28(18-26)35(39,40)51-36(41,42)50-29/h4-8,10-11,14-18,25H,9,12-13,19-20H2,1-3H3,(H,43,46)(H,44,49)(H,47,48)
InChIKeyLZTQNAUIMACSDT-UHFFFAOYSA-N
MW719.68 g/mol
LogP8.61
Rot. Bonds9

About 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 23526565) has the molecular formula C36H35F6N3O6 and a molecular weight of 719.68 g/mol. Its IUPAC name is 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
PubChem CID23526565
Molecular FormulaC36H35F6N3O6
Molecular Weight719.68 g/mol
Exact Mass719.24
IUPAC Name3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESCC(C)(C)C1CC=C(c2ccc(N(Cc3ccc(C(=O)NCC(F)(F)C(=O)O)cc3)C(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)cc2)CC1
InChIInChI=1S/C36H35F6N3O6/c1-33(2,3)25-12-8-22(9-13-25)23-10-15-27(16-11-23)45(19-21-4-6-24(7-5-21)30(46)43-20-34(37,38)31(47)48)32(49)44-26-14-17-29-28(18-26)35(39,40)51-36(41,42)50-29/h4-8,10-11,14-18,25H,9,12-13,19-20H2,1-3H3,(H,43,46)(H,44,49)(H,47,48)
InChIKeyLZTQNAUIMACSDT-UHFFFAOYSA-N
XLogP8.61
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.68
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic 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 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 23526565) is 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is CC(C)(C)C1CC=C(c2ccc(N(Cc3ccc(C(=O)NCC(F)(F)C(=O)O)cc3)C(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)cc2)CC1.
What is the InChIKey of 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is LZTQNAUIMACSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F6N3O6/c1-33(2,3)25-12-8-22(9-13-25)23-10-15-27(16-11-23)45(19-21-4-6-24(7-5-21)30(46)43-20-34(37,38)31(47)48)32(49)44-26-14-17-29-28(18-26)35(39,40)51-36(41,42)50-29/h4-8,10-11,14-18,25H,9,12-13,19-20H2,1-3H3,(H,43,46)(H,44,49)(H,47,48).
What are the key properties of 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 719.68 g/mol, XLogP of 8.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 23526565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).