methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

C31H30F3NO4 — CID 11135300

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H30F3NO4/c1-38-29(36)19-12-22-6-5-9-27(20-22)35(30(37)26-7-3-2-4-8-26)21-23-10-13-24(14-11-23)25-15-17-28(18-16-25)39-31(32,33)34/h5-6,9-20,26H,2-4,7-8,21H2,1H3/b19-12+
InChIKeyAPYBDLRDIDVHIU-XDHOZWIPSA-N
MW537.58 g/mol
LogP7.55
Rot. Bonds8

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11135300) has the molecular formula C31H30F3NO4 and a molecular weight of 537.58 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID11135300
Molecular FormulaC31H30F3NO4
Molecular Weight537.58 g/mol
Exact Mass537.21
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H30F3NO4/c1-38-29(36)19-12-22-6-5-9-27(20-22)35(30(37)26-7-3-2-4-8-26)21-23-10-13-24(14-11-23)25-15-17-28(18-16-25)39-31(32,33)34/h5-6,9-20,26H,2-4,7-8,21H2,1H3/b19-12+
InChIKeyAPYBDLRDIDVHIU-XDHOZWIPSA-N
XLogP7.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11135300) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is APYBDLRDIDVHIU-XDHOZWIPSA-N. The full InChI is InChI=1S/C31H30F3NO4/c1-38-29(36)19-12-22-6-5-9-27(20-22)35(30(37)26-7-3-2-4-8-26)21-23-10-13-24(14-11-23)25-15-17-28(18-16-25)39-31(32,33)34/h5-6,9-20,26H,2-4,7-8,21H2,1H3/b19-12+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 537.58 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11135300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).