2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene

C29H40F9N3O7 — CID 171527528

IUPAC2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene
SMILESC=C(C)C(F)(F)F.CCC.CCCCC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F6N3O7.C4H5F3.C3H8/c1-2-3-4-16(8-30(10-18(33)34)11-19(35)36)31(12-20(37)38)9-17(32)29-15-6-13(21(23,24)25)5-14(7-15)22(26,27)28;1-3(2)4(5,6)7;1-3-2/h5-7,16H,2-4,8-12H2,1H3,(H,29,32)(H,33,34)(H,35,36)(H,37,38);1H2,2H3;3H2,1-2H3
InChIKeyUFJLKQPFVUKLFS-UHFFFAOYSA-N
MW713.63 g/mol
LogP6.62
Rot. Bonds15

About 2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene

2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene (PubChem CID 171527528) has the molecular formula C29H40F9N3O7 and a molecular weight of 713.63 g/mol. Its IUPAC name is 2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene.

Molecular Properties

Compound Name2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene
PubChem CID171527528
Molecular FormulaC29H40F9N3O7
Molecular Weight713.63 g/mol
Exact Mass713.27
IUPAC Name2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene
SMILESC=C(C)C(F)(F)F.CCC.CCCCC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F6N3O7.C4H5F3.C3H8/c1-2-3-4-16(8-30(10-18(33)34)11-19(35)36)31(12-20(37)38)9-17(32)29-15-6-13(21(23,24)25)5-14(7-15)22(26,27)28;1-3(2)4(5,6)7;1-3-2/h5-7,16H,2-4,8-12H2,1H3,(H,29,32)(H,33,34)(H,35,36)(H,37,38);1H2,2H3;3H2,1-2H3
InChIKeyUFJLKQPFVUKLFS-UHFFFAOYSA-N
XLogP6.62
TPSA147.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.63
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene?
The IUPAC name of 2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene (CID 171527528) is 2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene.
What is the SMILES notation for 2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene?
The canonical SMILES for 2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene is C=C(C)C(F)(F)F.CCC.CCCCC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene?
The InChIKey is UFJLKQPFVUKLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F6N3O7.C4H5F3.C3H8/c1-2-3-4-16(8-30(10-18(33)34)11-19(35)36)31(12-20(37)38)9-17(32)29-15-6-13(21(23,24)25)5-14(7-15)22(26,27)28;1-3(2)4(5,6)7;1-3-2/h5-7,16H,2-4,8-12H2,1H3,(H,29,32)(H,33,34)(H,35,36)(H,37,38);1H2,2H3;3H2,1-2H3.
What are the key properties of 2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene?
2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene has a molecular weight of 713.63 g/mol, XLogP of 6.62, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-(carboxymethyl)amino]hexyl-(carboxymethyl)amino]acetic acid;propane;3,3,3-trifluoro-2-methylprop-1-ene is sourced from PubChem (CID 171527528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).