methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate

C20H19F4N3O2 — CID 123507901

IUPACmethyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2C(F)(F)F)N(C)NN3CC2CC2)c(F)c1
InChIInChI=1S/C20H19F4N3O2/c1-26-18-16(27(25-26)10-11-3-4-11)8-7-14(17(18)20(22,23)24)13-6-5-12(9-15(13)21)19(28)29-2/h5-9,11,25H,3-4,10H2,1-2H3
InChIKeyJXOBRZBPMIQICJ-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.38
Rot. Bonds4

About methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate

methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate (PubChem CID 123507901) has the molecular formula C20H19F4N3O2 and a molecular weight of 409.38 g/mol. Its IUPAC name is methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate
PubChem CID123507901
Molecular FormulaC20H19F4N3O2
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC Namemethyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2C(F)(F)F)N(C)NN3CC2CC2)c(F)c1
InChIInChI=1S/C20H19F4N3O2/c1-26-18-16(27(25-26)10-11-3-4-11)8-7-14(17(18)20(22,23)24)13-6-5-12(9-15(13)21)19(28)29-2/h5-9,11,25H,3-4,10H2,1-2H3
InChIKeyJXOBRZBPMIQICJ-UHFFFAOYSA-N
XLogP4.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2lambda6,1,3-benzothiadiazol-5-yl]-2-fluorobenzoate
CID 53380747
Methyl 3-{1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxido-1,3-dihydro-2,1,3-benzothiadiazol-5-yl}-4-fluorobenzoate
CID 67411528
Methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]-3-fluorobenzoate
CID 71002249
Methyl 4-[4-[amino(cyclopropylmethyl)amino]-3-(methylideneamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate
CID 71002301
Methyl 5'-amino-4'-((4,4-difluorocyclohexyl)(isobutyl)amino)-2',5-difluoro-[1,1'-biphenyl]-2-carboxylate
CID 117927480
methyl 5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-2H-indole-6-carboxylate
CID 118526701
Methyl 4-[4-(cyclopropylmethylamino)-3-diazenyl-2-(trifluoromethyl)phenyl]-3-fluorobenzoate
CID 123917131
Methyl 4-[3-amino-4-(cyclopropylmethylamino)-2-(trifluoromethyl)phenyl]-3-fluorobenzoate
CID 144469905
benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 163510910
Methyl 4-[1-methyl-6-(trifluoromethyl)-2,3-dihydroindol-2-yl]benzoate
CID 176902951
Methyl 5-cyclopropyl-2-[[2-oxo-1-phenyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]benzoate
CID 161597812
Methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)-2,3-dihydrobenzotriazol-5-yl]-3-fluorobenzoate
CID 162590918

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate (CID 123507901) is methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2ccc3c(c2C(F)(F)F)N(C)NN3CC2CC2)c(F)c1.
What is the InChIKey of methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate?
The InChIKey is JXOBRZBPMIQICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O2/c1-26-18-16(27(25-26)10-11-3-4-11)8-7-14(17(18)20(22,23)24)13-6-5-12(9-15(13)21)19(28)29-2/h5-9,11,25H,3-4,10H2,1-2H3.
What are the key properties of methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate?
methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate has a molecular weight of 409.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(cyclopropylmethyl)-3-methyl-4-(trifluoromethyl)-2H-benzotriazol-5-yl]-3-fluorobenzoate is sourced from PubChem (CID 123507901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).