N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide

C25H26ClF3N2O — CID 138483511

IUPACN-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide
SMILESC=C(/N=C(\NC(C)=O)c1cc(CC2(C(F)(F)F)CCCCC2)ccc1Cl)c1ccccc1
InChIInChI=1S/C25H26ClF3N2O/c1-17(20-9-5-3-6-10-20)30-23(31-18(2)32)21-15-19(11-12-22(21)26)16-24(25(27,28)29)13-7-4-8-14-24/h3,5-6,9-12,15H,1,4,7-8,13-14,16H2,2H3,(H,30,31,32)
InChIKeyCZXJYMKWXGOAPS-UHFFFAOYSA-N
MW462.94 g/mol
LogP6.95
Rot. Bonds5

About N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide

N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide (PubChem CID 138483511) has the molecular formula C25H26ClF3N2O and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide.

Molecular Properties

Compound NameN-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide
PubChem CID138483511
Molecular FormulaC25H26ClF3N2O
Molecular Weight462.94 g/mol
Exact Mass462.17
IUPAC NameN-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide
SMILESC=C(/N=C(\NC(C)=O)c1cc(CC2(C(F)(F)F)CCCCC2)ccc1Cl)c1ccccc1
InChIInChI=1S/C25H26ClF3N2O/c1-17(20-9-5-3-6-10-20)30-23(31-18(2)32)21-15-19(11-12-22(21)26)16-24(25(27,28)29)13-7-4-8-14-24/h3,5-6,9-12,15H,1,4,7-8,13-14,16H2,2H3,(H,30,31,32)
InChIKeyCZXJYMKWXGOAPS-UHFFFAOYSA-N
XLogP6.95
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide?
The IUPAC name of N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide (CID 138483511) is N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide.
What is the SMILES notation for N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide?
The canonical SMILES for N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide is C=C(/N=C(\NC(C)=O)c1cc(CC2(C(F)(F)F)CCCCC2)ccc1Cl)c1ccccc1.
What is the InChIKey of N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide?
The InChIKey is CZXJYMKWXGOAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O/c1-17(20-9-5-3-6-10-20)30-23(31-18(2)32)21-15-19(11-12-22(21)26)16-24(25(27,28)29)13-7-4-8-14-24/h3,5-6,9-12,15H,1,4,7-8,13-14,16H2,2H3,(H,30,31,32).
What are the key properties of N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide?
N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide has a molecular weight of 462.94 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[2-chloro-5-[[1-(trifluoromethyl)cyclohexyl]methyl]phenyl]-N-(1-phenylethenyl)carbonimidoyl]acetamide is sourced from PubChem (CID 138483511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).