methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate

C30H30F6N2O2 — CID 59161730

IUPACmethyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate
SMILESC=C(C)CC(C(=O)OC)c1cc(-c2ccc(C(F)(F)F)cc2)nc(N(CC(C)C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C30H30F6N2O2/c1-18(2)14-25(28(39)40-5)21-15-26(20-6-8-22(9-7-20)29(31,32)33)37-27(16-21)38(17-19(3)4)24-12-10-23(11-13-24)30(34,35)36/h6-13,15-16,19,25H,1,14,17H2,2-5H3
InChIKeyMBXLRDFAHBWTHQ-UHFFFAOYSA-N
MW564.57 g/mol
LogP8.80
Rot. Bonds9

About methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate

methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate (PubChem CID 59161730) has the molecular formula C30H30F6N2O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate
PubChem CID59161730
Molecular FormulaC30H30F6N2O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Namemethyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate
SMILESC=C(C)CC(C(=O)OC)c1cc(-c2ccc(C(F)(F)F)cc2)nc(N(CC(C)C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C30H30F6N2O2/c1-18(2)14-25(28(39)40-5)21-15-26(20-6-8-22(9-7-20)29(31,32)33)37-27(16-21)38(17-19(3)4)24-12-10-23(11-13-24)30(34,35)36/h6-13,15-16,19,25H,1,14,17H2,2-5H3
InChIKeyMBXLRDFAHBWTHQ-UHFFFAOYSA-N
XLogP8.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate?
The IUPAC name of methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate (CID 59161730) is methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate.
What is the SMILES notation for methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate?
The canonical SMILES for methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate is C=C(C)CC(C(=O)OC)c1cc(-c2ccc(C(F)(F)F)cc2)nc(N(CC(C)C)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate?
The InChIKey is MBXLRDFAHBWTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N2O2/c1-18(2)14-25(28(39)40-5)21-15-26(20-6-8-22(9-7-20)29(31,32)33)37-27(16-21)38(17-19(3)4)24-12-10-23(11-13-24)30(34,35)36/h6-13,15-16,19,25H,1,14,17H2,2-5H3.
What are the key properties of methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate?
methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate has a molecular weight of 564.57 g/mol, XLogP of 8.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoate is sourced from PubChem (CID 59161730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).