(3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C26H31F4N3O3 — CID 134188722

IUPAC(3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1cc(C)c(C(=O)NCCOC)c/c1=C/N(C)CC1CN(C(=O)C2C=CC(C(F)(F)F)=CC2F)C1
InChIInChI=1S/C26H31F4N3O3/c1-16-9-17(2)22(24(34)31-7-8-36-4)10-19(16)15-32(3)12-18-13-33(14-18)25(35)21-6-5-20(11-23(21)27)26(28,29)30/h5-6,9-11,15,18,21,23H,1,7-8,12-14H2,2-4H3,(H,31,34)/b19-15-
InChIKeyKWMLQBDBIBHROD-CYVLTUHYSA-N
MW509.54 g/mol
LogP1.92
Rot. Bonds8

About (3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 134188722) has the molecular formula C26H31F4N3O3 and a molecular weight of 509.54 g/mol. Its IUPAC name is (3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID134188722
Molecular FormulaC26H31F4N3O3
Molecular Weight509.54 g/mol
Exact Mass509.23
IUPAC Name(3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1cc(C)c(C(=O)NCCOC)c/c1=C/N(C)CC1CN(C(=O)C2C=CC(C(F)(F)F)=CC2F)C1
InChIInChI=1S/C26H31F4N3O3/c1-16-9-17(2)22(24(34)31-7-8-36-4)10-19(16)15-32(3)12-18-13-33(14-18)25(35)21-6-5-20(11-23(21)27)26(28,29)30/h5-6,9-11,15,18,21,23H,1,7-8,12-14H2,2-4H3,(H,31,34)/b19-15-
InChIKeyKWMLQBDBIBHROD-CYVLTUHYSA-N
XLogP1.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 134188722) is (3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1cc(C)c(C(=O)NCCOC)c/c1=C/N(C)CC1CN(C(=O)C2C=CC(C(F)(F)F)=CC2F)C1.
What is the InChIKey of (3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is KWMLQBDBIBHROD-CYVLTUHYSA-N. The full InChI is InChI=1S/C26H31F4N3O3/c1-16-9-17(2)22(24(34)31-7-8-36-4)10-19(16)15-32(3)12-18-13-33(14-18)25(35)21-6-5-20(11-23(21)27)26(28,29)30/h5-6,9-11,15,18,21,23H,1,7-8,12-14H2,2-4H3,(H,31,34)/b19-15-.
What are the key properties of (3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
(3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 134188722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).