(3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide

C24H27ClF3N3O2 — CID 134188863

IUPAC(3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCC(F)(F)F)c(C)/c1=C/N(C)CC1CN(C(=O)C2C=CC(Cl)=CC2)C1
InChIInChI=1S/C24H27ClF3N3O2/c1-15-4-9-20(22(32)29-14-24(26,27)28)16(2)21(15)13-30(3)10-17-11-31(12-17)23(33)18-5-7-19(25)8-6-18/h4-5,7-9,13,17-18H,1,6,10-12,14H2,2-3H3,(H,29,32)/b21-13+
InChIKeyBUQKCHOUBXXSCN-FYJGNVAPSA-N
MW481.95 g/mol
LogP2.52
Rot. Bonds6

About (3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide

(3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 134188863) has the molecular formula C24H27ClF3N3O2 and a molecular weight of 481.95 g/mol. Its IUPAC name is (3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID134188863
Molecular FormulaC24H27ClF3N3O2
Molecular Weight481.95 g/mol
Exact Mass481.17
IUPAC Name(3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCC(F)(F)F)c(C)/c1=C/N(C)CC1CN(C(=O)C2C=CC(Cl)=CC2)C1
InChIInChI=1S/C24H27ClF3N3O2/c1-15-4-9-20(22(32)29-14-24(26,27)28)16(2)21(15)13-30(3)10-17-11-31(12-17)23(33)18-5-7-19(25)8-6-18/h4-5,7-9,13,17-18H,1,6,10-12,14H2,2-3H3,(H,29,32)/b21-13+
InChIKeyBUQKCHOUBXXSCN-FYJGNVAPSA-N
XLogP2.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.95
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide (CID 134188863) is (3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCC(F)(F)F)c(C)/c1=C/N(C)CC1CN(C(=O)C2C=CC(Cl)=CC2)C1.
What is the InChIKey of (3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is BUQKCHOUBXXSCN-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H27ClF3N3O2/c1-15-4-9-20(22(32)29-14-24(26,27)28)16(2)21(15)13-30(3)10-17-11-31(12-17)23(33)18-5-7-19(25)8-6-18/h4-5,7-9,13,17-18H,1,6,10-12,14H2,2-3H3,(H,29,32)/b21-13+.
What are the key properties of (3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide?
(3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 481.95 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[[1-(4-chlorocyclohexa-2,4-diene-1-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-2-methyl-4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 134188863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).