6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid

C82H99F3N4O13 — CID 157071922

IUPAC6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC(F)(F)F)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC2CN(C)C2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C2(OC)CC2)cc1)C(C)C
InChIInChI=1S/C29H36N2O4.C27H35NO5.C26H28F3NO4/c1-22(2)31(21-26-9-6-7-10-27(26)35-18-8-4-5-11-28(32)33)29(34)25-16-14-23(15-17-25)12-13-24-19-30(3)20-24;1-20(2)28(26(31)21-12-14-23(15-13-21)27(32-3)16-17-27)19-22-9-6-7-10-24(22)33-18-8-4-5-11-25(29)30;1-19(2)30(25(33)21-13-11-20(12-14-21)15-16-26(27,28)29)18-22-8-5-6-9-23(22)34-17-7-3-4-10-24(31)32/h6-7,9-10,14-17,22,24H,4-5,8,11,18-21H2,1-3H3,(H,32,33);6-7,9-10,12-15,20H,4-5,8,11,16-19H2,1-3H3,(H,29,30);5-6,8-9,11-14,19H,3-4,7,10,17-18H2,1-2H3,(H,31,32)/i21D;19D;18D
InChIKeyACNLPJZBVFVMSP-PGHHBAQRSA-N
MW1408.72 g/mol
LogP15.75
Rot. Bonds35

About 6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid

6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 157071922) has the molecular formula C82H99F3N4O13 and a molecular weight of 1408.72 g/mol. Its IUPAC name is 6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
PubChem CID157071922
Molecular FormulaC82H99F3N4O13
Molecular Weight1408.72 g/mol
Exact Mass1407.73
IUPAC Name6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC(F)(F)F)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC2CN(C)C2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C2(OC)CC2)cc1)C(C)C
InChIInChI=1S/C29H36N2O4.C27H35NO5.C26H28F3NO4/c1-22(2)31(21-26-9-6-7-10-27(26)35-18-8-4-5-11-28(32)33)29(34)25-16-14-23(15-17-25)12-13-24-19-30(3)20-24;1-20(2)28(26(31)21-12-14-23(15-13-21)27(32-3)16-17-27)19-22-9-6-7-10-24(22)33-18-8-4-5-11-25(29)30;1-19(2)30(25(33)21-13-11-20(12-14-21)15-16-26(27,28)29)18-22-8-5-6-9-23(22)34-17-7-3-4-10-24(31)32/h6-7,9-10,14-17,22,24H,4-5,8,11,18-21H2,1-3H3,(H,32,33);6-7,9-10,12-15,20H,4-5,8,11,16-19H2,1-3H3,(H,29,30);5-6,8-9,11-14,19H,3-4,7,10,17-18H2,1-2H3,(H,31,32)/i21D;19D;18D
InChIKeyACNLPJZBVFVMSP-PGHHBAQRSA-N
XLogP15.75
TPSA212.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.72
LogP ≤ 515.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270611
6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270482
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
CID 145061050
CID 145061050
6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270207
6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]-deuteriomethyl]phenoxy]hexanoic acid;bis(6-[4-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid);6-[2-[deuterio-[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 159140776
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511
6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126583782
6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 86282642
6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 123930894
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-fluorophenoxy]hexanoic acid
CID 121270663
6-[2-[[benzyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]methyl]phenoxy]hexanoic acid;6-[2-[[(4-cyclopropyloxybenzoyl)-methylamino]methyl]phenoxy]hexanoic acid;6-[4-[[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]morpholin-3-yl]oxyhexanoic acid;6-[2-[[[5-(furan-2-yl)pyridine-2-carbonyl]-methylamino]methyl]phenoxy]hexanoic acid;6-[2-[[methyl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 159845169

Frequently Asked Questions

What is the IUPAC name of 6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid (CID 157071922) is 6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC(F)(F)F)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC2CN(C)C2)cc1)C(C)C.[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C2(OC)CC2)cc1)C(C)C.
What is the InChIKey of 6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The InChIKey is ACNLPJZBVFVMSP-PGHHBAQRSA-N. The full InChI is InChI=1S/C29H36N2O4.C27H35NO5.C26H28F3NO4/c1-22(2)31(21-26-9-6-7-10-27(26)35-18-8-4-5-11-28(32)33)29(34)25-16-14-23(15-17-25)12-13-24-19-30(3)20-24;1-20(2)28(26(31)21-12-14-23(15-13-21)27(32-3)16-17-27)19-22-9-6-7-10-24(22)33-18-8-4-5-11-25(29)30;1-19(2)30(25(33)21-13-11-20(12-14-21)15-16-26(27,28)29)18-22-8-5-6-9-23(22)34-17-7-3-4-10-24(31)32/h6-7,9-10,14-17,22,24H,4-5,8,11,18-21H2,1-3H3,(H,32,33);6-7,9-10,12-15,20H,4-5,8,11,16-19H2,1-3H3,(H,29,30);5-6,8-9,11-14,19H,3-4,7,10,17-18H2,1-2H3,(H,31,32)/i21D;19D;18D.
What are the key properties of 6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 1408.72 g/mol, XLogP of 15.75, 35 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 157071922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).