3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one

C21H21F3N4O — CID 130335545

IUPAC3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one
SMILESO=C1CCCC(Nc2cccc(CNc3cc(C(F)(F)F)cc4[nH]ncc34)c2)C1
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)14-8-19(18-12-26-28-20(18)9-14)25-11-13-3-1-4-15(7-13)27-16-5-2-6-17(29)10-16/h1,3-4,7-9,12,16,25,27H,2,5-6,10-11H2,(H,26,28)
InChIKeyFYSSRLXVUWZLHF-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.12
Rot. Bonds5

About 3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one

3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one (PubChem CID 130335545) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one.

Molecular Properties

Compound Name3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one
PubChem CID130335545
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one
SMILESO=C1CCCC(Nc2cccc(CNc3cc(C(F)(F)F)cc4[nH]ncc34)c2)C1
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)14-8-19(18-12-26-28-20(18)9-14)25-11-13-3-1-4-15(7-13)27-16-5-2-6-17(29)10-16/h1,3-4,7-9,12,16,25,27H,2,5-6,10-11H2,(H,26,28)
InChIKeyFYSSRLXVUWZLHF-UHFFFAOYSA-N
XLogP5.12
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one?
The IUPAC name of 3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one (CID 130335545) is 3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one.
What is the SMILES notation for 3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one?
The canonical SMILES for 3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one is O=C1CCCC(Nc2cccc(CNc3cc(C(F)(F)F)cc4[nH]ncc34)c2)C1.
What is the InChIKey of 3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one?
The InChIKey is FYSSRLXVUWZLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c22-21(23,24)14-8-19(18-12-26-28-20(18)9-14)25-11-13-3-1-4-15(7-13)27-16-5-2-6-17(29)10-16/h1,3-4,7-9,12,16,25,27H,2,5-6,10-11H2,(H,26,28).
What are the key properties of 3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one?
3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one has a molecular weight of 402.42 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]anilino]cyclohexan-1-one is sourced from PubChem (CID 130335545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).