N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide

C22H21F6N3O3 — CID 11958683

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide
SMILESCCOc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1CCOC
InChIInChI=1S/C22H21F6N3O3/c1-3-34-20-17-5-4-14(10-18(17)30-31(20)6-7-33-2)19(32)29-12-13-8-15(21(23,24)25)11-16(9-13)22(26,27)28/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,29,32)
InChIKeyQHGYPLBTCILRFL-UHFFFAOYSA-N
MW489.42 g/mol
LogP5.05
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide (PubChem CID 11958683) has the molecular formula C22H21F6N3O3 and a molecular weight of 489.42 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide
PubChem CID11958683
Molecular FormulaC22H21F6N3O3
Molecular Weight489.42 g/mol
Exact Mass489.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide
SMILESCCOc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1CCOC
InChIInChI=1S/C22H21F6N3O3/c1-3-34-20-17-5-4-14(10-18(17)30-31(20)6-7-33-2)19(32)29-12-13-8-15(21(23,24)25)11-16(9-13)22(26,27)28/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,29,32)
InChIKeyQHGYPLBTCILRFL-UHFFFAOYSA-N
XLogP5.05
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide (CID 11958683) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide is CCOc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1CCOC.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide?
The InChIKey is QHGYPLBTCILRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O3/c1-3-34-20-17-5-4-14(10-18(17)30-31(20)6-7-33-2)19(32)29-12-13-8-15(21(23,24)25)11-16(9-13)22(26,27)28/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,29,32).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide has a molecular weight of 489.42 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide is sourced from PubChem (CID 11958683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).