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

C21H17F5N2O2 — CID 171590377

IUPACtrans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1cc(-c2ccc(C(F)(F)F)cc2)cc2c1cnn2C(F)F
InChIInChI=1S/C21H17F5N2O2/c1-2-30-19(29)16-9-15(16)14-7-12(8-18-17(14)10-27-28(18)20(22)23)11-3-5-13(6-4-11)21(24,25)26/h3-8,10,15-16,20H,2,9H2,1H3/t15-,16+/m0/s1
InChIKeyPGOPPLRGAZJRJM-JKSUJKDBSA-N
MW424.37 g/mol
LogP5.78
Rot. Bonds5

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

trans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 171590377) has the molecular formula C21H17F5N2O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate
PubChem CID171590377
Molecular FormulaC21H17F5N2O2
Molecular Weight424.37 g/mol
Exact Mass424.12
IUPAC Nametrans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1cc(-c2ccc(C(F)(F)F)cc2)cc2c1cnn2C(F)F
InChIInChI=1S/C21H17F5N2O2/c1-2-30-19(29)16-9-15(16)14-7-12(8-18-17(14)10-27-28(18)20(22)23)11-3-5-13(6-4-11)21(24,25)26/h3-8,10,15-16,20H,2,9H2,1H3/t15-,16+/m0/s1
InChIKeyPGOPPLRGAZJRJM-JKSUJKDBSA-N
XLogP5.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-ethyl (1R,2R)-2-[1-methyl-6-[4-(trifluoromethoxy)phenyl]indazol-4-yl]cyclopropane-1-carboxylate
CID 171590333
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate
CID 10663053
ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate
CID 134304189
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
trans-ethyl (1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxylate
CID 118512749
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 2-(4-hydroxy-2,3-dimethylphenyl)cyclopropane-1-carboxylate
CID 90118005
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate (CID 171590377) is trans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1cc(-c2ccc(C(F)(F)F)cc2)cc2c1cnn2C(F)F.
What is the InChIKey of trans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is PGOPPLRGAZJRJM-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H17F5N2O2/c1-2-30-19(29)16-9-15(16)14-7-12(8-18-17(14)10-27-28(18)20(22)23)11-3-5-13(6-4-11)21(24,25)26/h3-8,10,15-16,20H,2,9H2,1H3/t15-,16+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 424.37 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[1-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]indazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 171590377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).