(2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C33H30F6N4O6 — CID 59123112

IUPAC(2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(/C(=C\[N+](=O)[O-])Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C33H30F6N4O6/c34-32(35,36)24-14-25(33(37,38)39)16-26(15-24)41-29(19-43(48)49)42(27-12-10-22(11-13-27)21-4-2-1-3-5-21)18-20-6-8-23(9-7-20)30(45)40-17-28(44)31(46)47/h4,6-16,19,28,41,44H,1-3,5,17-18H2,(H,40,45)(H,46,47)/b29-19-/t28-/m1/s1
InChIKeyIABHXIONPUEZNH-JWOUUYIMSA-N
MW692.61 g/mol
LogP7.05
Rot. Bonds12

About (2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59123112) has the molecular formula C33H30F6N4O6 and a molecular weight of 692.61 g/mol. Its IUPAC name is (2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID59123112
Molecular FormulaC33H30F6N4O6
Molecular Weight692.61 g/mol
Exact Mass692.21
IUPAC Name(2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(/C(=C\[N+](=O)[O-])Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C33H30F6N4O6/c34-32(35,36)24-14-25(33(37,38)39)16-26(15-24)41-29(19-43(48)49)42(27-12-10-22(11-13-27)21-4-2-1-3-5-21)18-20-6-8-23(9-7-20)30(45)40-17-28(44)31(46)47/h4,6-16,19,28,41,44H,1-3,5,17-18H2,(H,40,45)(H,46,47)/b29-19-/t28-/m1/s1
InChIKeyIABHXIONPUEZNH-JWOUUYIMSA-N
XLogP7.05
TPSA145.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.61
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59123112) is (2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(/C(=C\[N+](=O)[O-])Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is IABHXIONPUEZNH-JWOUUYIMSA-N. The full InChI is InChI=1S/C33H30F6N4O6/c34-32(35,36)24-14-25(33(37,38)39)16-26(15-24)41-29(19-43(48)49)42(27-12-10-22(11-13-27)21-4-2-1-3-5-21)18-20-6-8-23(9-7-20)30(45)40-17-28(44)31(46)47/h4,6-16,19,28,41,44H,1-3,5,17-18H2,(H,40,45)(H,46,47)/b29-19-/t28-/m1/s1.
What are the key properties of (2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 692.61 g/mol, XLogP of 7.05, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59123112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).