4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

C33H32F7N5O7 — CID 87586099

IUPAC4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2ncc(-c3ccccc3)[nH]2)c2cc(OCC)cc(O[C@H]3CCOC3)c2F)cc1
InChIInChI=1S/C29H30FN5O3.2C2HF3O2/c1-2-37-23-14-25(28(30)26(15-23)38-22-12-13-36-18-22)35(21-10-8-20(9-11-21)29(31)32)17-27-33-16-24(34-27)19-6-4-3-5-7-19;2*3-2(4,5)1(6)7/h3-11,14-16,22H,2,12-13,17-18H2,1H3,(H3,31,32)(H,33,34);2*(H,6,7)/t22-;;/m0../s1
InChIKeyZVASFLTYAORVBL-IKXQUJFKSA-N
MW743.63 g/mol
LogP6.67
Rot. Bonds10

About 4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87586099) has the molecular formula C33H32F7N5O7 and a molecular weight of 743.63 g/mol. Its IUPAC name is 4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87586099
Molecular FormulaC33H32F7N5O7
Molecular Weight743.63 g/mol
Exact Mass743.22
IUPAC Name4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2ncc(-c3ccccc3)[nH]2)c2cc(OCC)cc(O[C@H]3CCOC3)c2F)cc1
InChIInChI=1S/C29H30FN5O3.2C2HF3O2/c1-2-37-23-14-25(28(30)26(15-23)38-22-12-13-36-18-22)35(21-10-8-20(9-11-21)29(31)32)17-27-33-16-24(34-27)19-6-4-3-5-7-19;2*3-2(4,5)1(6)7/h3-11,14-16,22H,2,12-13,17-18H2,1H3,(H3,31,32)(H,33,34);2*(H,6,7)/t22-;;/m0../s1
InChIKeyZVASFLTYAORVBL-IKXQUJFKSA-N
XLogP6.67
TPSA184.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.63
LogP ≤ 56.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 87586099) is 4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2ncc(-c3ccccc3)[nH]2)c2cc(OCC)cc(O[C@H]3CCOC3)c2F)cc1.
What is the InChIKey of 4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZVASFLTYAORVBL-IKXQUJFKSA-N. The full InChI is InChI=1S/C29H30FN5O3.2C2HF3O2/c1-2-37-23-14-25(28(30)26(15-23)38-22-12-13-36-18-22)35(21-10-8-20(9-11-21)29(31)32)17-27-33-16-24(34-27)19-6-4-3-5-7-19;2*3-2(4,5)1(6)7/h3-11,14-16,22H,2,12-13,17-18H2,1H3,(H3,31,32)(H,33,34);2*(H,6,7)/t22-;;/m0../s1.
What are the key properties of 4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?
4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 743.63 g/mol, XLogP of 6.67, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxy-N-[(5-phenyl-1H-imidazol-2-yl)methyl]anilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87586099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).