(1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate

C23H20F6N2O3 — CID 135061849

IUPAC(1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILESCOC(=O)c1ccc(CC2=[N+](/N=C(\[O-])c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)cc1
InChIInChI=1S/C23H20F6N2O3/c1-34-21(33)15-7-5-14(6-8-15)10-19-4-2-3-9-31(19)30-20(32)16-11-17(22(24,25)26)13-18(12-16)23(27,28)29/h5-8,11-13H,2-4,9-10H2,1H3
InChIKeyMKJBZKQKWXJPLK-UHFFFAOYSA-N
MW486.41 g/mol
LogP4.41
Rot. Bonds5

About (1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate

(1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 135061849) has the molecular formula C23H20F6N2O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is (1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate
PubChem CID135061849
Molecular FormulaC23H20F6N2O3
Molecular Weight486.41 g/mol
Exact Mass486.14
IUPAC Name(1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILESCOC(=O)c1ccc(CC2=[N+](/N=C(\[O-])c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)cc1
InChIInChI=1S/C23H20F6N2O3/c1-34-21(33)15-7-5-14(6-8-15)10-19-4-2-3-9-31(19)30-20(32)16-11-17(22(24,25)26)13-18(12-16)23(27,28)29/h5-8,11-13H,2-4,9-10H2,1H3
InChIKeyMKJBZKQKWXJPLK-UHFFFAOYSA-N
XLogP4.41
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 135063227
methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129061312
(Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate
CID 24862453
methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate
CID 172616143
methyl 1-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate
CID 130432758
methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate
CID 66939699
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46592446
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate
CID 103920556
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate?
The IUPAC name of (1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate (CID 135061849) is (1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for (1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate is COC(=O)c1ccc(CC2=[N+](/N=C(\[O-])c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)cc1.
What is the InChIKey of (1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate?
The InChIKey is MKJBZKQKWXJPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O3/c1-34-21(33)15-7-5-14(6-8-15)10-19-4-2-3-9-31(19)30-20(32)16-11-17(22(24,25)26)13-18(12-16)23(27,28)29/h5-8,11-13H,2-4,9-10H2,1H3.
What are the key properties of (1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate?
(1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate has a molecular weight of 486.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 135061849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).