2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide

C21H22F3N3O3 — CID 11958829

IUPAC2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide
SMILESCCCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OC
InChIInChI=1S/C21H22F3N3O3/c1-3-4-11-27-20(29-2)17-10-7-15(12-18(17)26-27)19(28)25-13-14-5-8-16(9-6-14)30-21(22,23)24/h5-10,12H,3-4,11,13H2,1-2H3,(H,25,28)
InChIKeyFXFWUEBDCMNASS-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.67
Rot. Bonds8

About 2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide

2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide (PubChem CID 11958829) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide.

Molecular Properties

Compound Name2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide
PubChem CID11958829
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide
SMILESCCCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OC
InChIInChI=1S/C21H22F3N3O3/c1-3-4-11-27-20(29-2)17-10-7-15(12-18(17)26-27)19(28)25-13-14-5-8-16(9-6-14)30-21(22,23)24/h5-10,12H,3-4,11,13H2,1-2H3,(H,25,28)
InChIKeyFXFWUEBDCMNASS-UHFFFAOYSA-N
XLogP4.67
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 9867783
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CID 10461326
CID 10461326
CID 10483611
CID 10483611
CID 162645895
CID 162645895
CID 162359246
CID 162359246
CID 17859014
CID 17859014
CID 11958393
CID 11958393
CID 11958395
CID 11958395
CID 11958402
CID 11958402

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide?
The IUPAC name of 2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide (CID 11958829) is 2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide.
What is the SMILES notation for 2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide?
The canonical SMILES for 2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide is CCCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OC.
What is the InChIKey of 2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide?
The InChIKey is FXFWUEBDCMNASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-3-4-11-27-20(29-2)17-10-7-15(12-18(17)26-27)19(28)25-13-14-5-8-16(9-6-14)30-21(22,23)24/h5-10,12H,3-4,11,13H2,1-2H3,(H,25,28).
What are the key properties of 2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide?
2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide is sourced from PubChem (CID 11958829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).