N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide

C22H21F6N3O2 — CID 11958424

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide
SMILESCCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC
InChIInChI=1S/C22H21F6N3O2/c1-3-4-7-31-20(33-2)17-6-5-14(10-18(17)30-31)19(32)29-12-13-8-15(21(23,24)25)11-16(9-13)22(26,27)28/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,29,32)
InChIKeyOERQCPUSQKLWFE-UHFFFAOYSA-N
MW473.42 g/mol
LogP5.81
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide (PubChem CID 11958424) has the molecular formula C22H21F6N3O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide
PubChem CID11958424
Molecular FormulaC22H21F6N3O2
Molecular Weight473.42 g/mol
Exact Mass473.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide
SMILESCCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC
InChIInChI=1S/C22H21F6N3O2/c1-3-4-7-31-20(33-2)17-6-5-14(10-18(17)30-31)19(32)29-12-13-8-15(21(23,24)25)11-16(9-13)22(26,27)28/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,29,32)
InChIKeyOERQCPUSQKLWFE-UHFFFAOYSA-N
XLogP5.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189577
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 122189714
2H-Indazole-6-carboxamide, 2-butyl-3-ethoxy-N-(2-furanylmethyl)-
CID 11958393
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide
CID 11958395
N-Benzyl-2-butyl-3-ethoxy-2H-indazole-6-carboxamide
CID 11958402
N-[(1R)-1-cyclohexylethyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide
CID 11958403
N-[(1R)-1-cyclohexylethyl]-3-ethoxy-2-ethylindazole-6-carboxamide
CID 11958404
2-butyl-N-(cyclopropylmethyl)-3-ethoxyindazole-6-carboxamide
CID 11958407
2-butyl-N-(2,3-dihydro-1H-inden-1-yl)-3-ethoxyindazole-6-carboxamide
CID 11958409
2-butyl-N-[(1R)-1-cyclohexylethyl]-3-ethoxyindazole-6-carboxamide
CID 11958412
3-ethoxy-2-propyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)indazole-6-carboxamide
CID 11958418
3-methoxy-N-[(4-methylphenyl)methyl]-2-propylindazole-6-carboxamide
CID 11958421

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide (CID 11958424) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide is CCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide?
The InChIKey is OERQCPUSQKLWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O2/c1-3-4-7-31-20(33-2)17-6-5-14(10-18(17)30-31)19(32)29-12-13-8-15(21(23,24)25)11-16(9-13)22(26,27)28/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,29,32).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide has a molecular weight of 473.42 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-methoxyindazole-6-carboxamide is sourced from PubChem (CID 11958424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).