N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide

C20H25ClF3N3O3 — CID 144906359

IUPACN-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide
SMILESC=C/C(NC(=O)CC(C)(C)CC(=O)Nc1cc(Cl)ccc1OC(F)(F)F)=C(/C)NC
InChIInChI=1S/C20H25ClF3N3O3/c1-6-14(12(2)25-5)26-17(28)10-19(3,4)11-18(29)27-15-9-13(21)7-8-16(15)30-20(22,23)24/h6-9,25H,1,10-11H2,2-5H3,(H,26,28)(H,27,29)/b14-12+
InChIKeyAEACQWXMGWIDSV-WYMLVPIESA-N
MW447.89 g/mol
LogP4.74
Rot. Bonds9

About N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide

N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide (PubChem CID 144906359) has the molecular formula C20H25ClF3N3O3 and a molecular weight of 447.89 g/mol. Its IUPAC name is N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide.

Molecular Properties

Compound NameN-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide
PubChem CID144906359
Molecular FormulaC20H25ClF3N3O3
Molecular Weight447.89 g/mol
Exact Mass447.15
IUPAC NameN-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide
SMILESC=C/C(NC(=O)CC(C)(C)CC(=O)Nc1cc(Cl)ccc1OC(F)(F)F)=C(/C)NC
InChIInChI=1S/C20H25ClF3N3O3/c1-6-14(12(2)25-5)26-17(28)10-19(3,4)11-18(29)27-15-9-13(21)7-8-16(15)30-20(22,23)24/h6-9,25H,1,10-11H2,2-5H3,(H,26,28)(H,27,29)/b14-12+
InChIKeyAEACQWXMGWIDSV-WYMLVPIESA-N
XLogP4.74
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(E)-3-(methylamino)-1-[(6-methyl-2-pyridinyl)amino]-1-oxobut-2-en-2-yl]pentanediamide
CID 162565095
N-[5-chloro-2-(trifluoromethoxy)phenyl]-2-(methylsulfamoyl)acetamide
CID 126824127
4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide
CID 144906134
N-(5-chloro-2-methoxyphenyl)-3-methoxy-3-methylbutanamide
CID 129040736
5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 5070588
3-amino-N-(5-chloro-2-ethoxyphenyl)-3-methylbutanamide
CID 64683487
5-(5-chloro-2-methoxyanilino)-3-ethyl-3-methyl-5-oxopentanoic acid
CID 129040731
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567217
N-(5-chloro-2-propoxyphenyl)-5-hydroxypentanamide
CID 79199775
N-(2-amino-5-chlorophenyl)-3,3-dimethylbutanamide
CID 16794866
1-chloro-3-[5-chloro-2-(trifluoromethoxy)anilino]propan-2-ol
CID 168640841
5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate
CID 4744778

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide?
The IUPAC name of N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide (CID 144906359) is N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide.
What is the SMILES notation for N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide?
The canonical SMILES for N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide is C=C/C(NC(=O)CC(C)(C)CC(=O)Nc1cc(Cl)ccc1OC(F)(F)F)=C(/C)NC.
What is the InChIKey of N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide?
The InChIKey is AEACQWXMGWIDSV-WYMLVPIESA-N. The full InChI is InChI=1S/C20H25ClF3N3O3/c1-6-14(12(2)25-5)26-17(28)10-19(3,4)11-18(29)27-15-9-13(21)7-8-16(15)30-20(22,23)24/h6-9,25H,1,10-11H2,2-5H3,(H,26,28)(H,27,29)/b14-12+.
What are the key properties of N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide?
N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide has a molecular weight of 447.89 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-N'-[(3E)-4-(methylamino)penta-1,3-dien-3-yl]pentanediamide is sourced from PubChem (CID 144906359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).