trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate

C21H19F3N2O3 — CID 171590333

IUPACtrans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c1cnn2C
InChIInChI=1S/C21H19F3N2O3/c1-3-28-20(27)17-10-16(17)15-8-13(9-19-18(15)11-25-26(19)2)12-4-6-14(7-5-12)29-21(22,23)24/h4-9,11,16-17H,3,10H2,1-2H3/t16-,17+/m0/s1
InChIKeyCFTDMFYZLBAIBT-DLBZAZTESA-N
MW404.39 g/mol
LogP4.81
Rot. Bonds5

About trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 171590333) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate
PubChem CID171590333
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Nametrans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c1cnn2C
InChIInChI=1S/C21H19F3N2O3/c1-3-28-20(27)17-10-16(17)15-8-13(9-19-18(15)11-25-26(19)2)12-4-6-14(7-5-12)29-21(22,23)24/h4-9,11,16-17H,3,10H2,1-2H3/t16-,17+/m0/s1
InChIKeyCFTDMFYZLBAIBT-DLBZAZTESA-N
XLogP4.81
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

trans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate
CID 171590377
trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate
CID 170751267
trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
CID 126598510
trans-ethyl (1R,2R)-2-(5-methoxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 177320992
ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 90277058
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
ethyl 4-oxo-6-[4-(trifluoromethoxy)phenyl]-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 165401365
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 129319134
ethyl 3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-3,4-dihydropyrazole-5-carboxylate
CID 163774590
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 118099601

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate (CID 171590333) is trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c1cnn2C.
What is the InChIKey of trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is CFTDMFYZLBAIBT-DLBZAZTESA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-3-28-20(27)17-10-16(17)15-8-13(9-19-18(15)11-25-26(19)2)12-4-6-14(7-5-12)29-21(22,23)24/h4-9,11,16-17H,3,10H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 171590333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).