[(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium

C24H27F3N3O6+ — CID 143092260

IUPAC[(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
SMILESCN/C=C\C(=[NH2+])NC(=O)c1cc(Oc2ccc(C(=O)OC)cc2C(F)(F)F)cc(O[C@@H](C)COC)c1
InChIInChI=1S/C24H26F3N3O6/c1-14(13-33-3)35-17-9-16(22(31)30-21(28)7-8-29-2)10-18(12-17)36-20-6-5-15(23(32)34-4)11-19(20)24(25,26)27/h5-12,14,29H,13H2,1-4H3,(H2,28,30,31)/p+1/b8-7-/t14-/m0/s1
InChIKeyZOPMYKIIBRHIET-DANTVBBOSA-O
MW510.49 g/mol
LogP2.32
Rot. Bonds10

About [(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium

[(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium (PubChem CID 143092260) has the molecular formula C24H27F3N3O6+ and a molecular weight of 510.49 g/mol. Its IUPAC name is [(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
PubChem CID143092260
Molecular FormulaC24H27F3N3O6+
Molecular Weight510.49 g/mol
Exact Mass510.18
IUPAC Name[(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
SMILESCN/C=C\C(=[NH2+])NC(=O)c1cc(Oc2ccc(C(=O)OC)cc2C(F)(F)F)cc(O[C@@H](C)COC)c1
InChIInChI=1S/C24H26F3N3O6/c1-14(13-33-3)35-17-9-16(22(31)30-21(28)7-8-29-2)10-18(12-17)36-20-6-5-15(23(32)34-4)11-19(20)24(25,26)27/h5-12,14,29H,13H2,1-4H3,(H2,28,30,31)/p+1/b8-7-/t14-/m0/s1
InChIKeyZOPMYKIIBRHIET-DANTVBBOSA-O
XLogP2.32
TPSA120.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate
CID 143092261
3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide
CID 143152044
[(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 143406453
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
[(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 143391757
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
[(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 163955306
[(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium
CID 143092370
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
[(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium
CID 143336341
methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
CID 122417383
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzamide
CID 143092235

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
The IUPAC name of [(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium (CID 143092260) is [(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium.
What is the SMILES notation for [(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
The canonical SMILES for [(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium is CN/C=C\C(=[NH2+])NC(=O)c1cc(Oc2ccc(C(=O)OC)cc2C(F)(F)F)cc(O[C@@H](C)COC)c1.
What is the InChIKey of [(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
The InChIKey is ZOPMYKIIBRHIET-DANTVBBOSA-O. The full InChI is InChI=1S/C24H26F3N3O6/c1-14(13-33-3)35-17-9-16(22(31)30-21(28)7-8-29-2)10-18(12-17)36-20-6-5-15(23(32)34-4)11-19(20)24(25,26)27/h5-12,14,29H,13H2,1-4H3,(H2,28,30,31)/p+1/b8-7-/t14-/m0/s1.
What are the key properties of [(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
[(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium has a molecular weight of 510.49 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium is sourced from PubChem (CID 143092260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).