N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

C21H19ClF3N3O2 — CID 171469096

IUPACN-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
SMILESO=C(NCC1CCC(n2cc3cc(Cl)ccc3n2)CC1)c1cc(F)c(O)c(F)c1F
InChIInChI=1S/C21H19ClF3N3O2/c22-13-3-6-17-12(7-13)10-28(27-17)14-4-1-11(2-5-14)9-26-21(30)15-8-16(23)20(29)19(25)18(15)24/h3,6-8,10-11,14,29H,1-2,4-5,9H2,(H,26,30)
InChIKeyRATNDJRXLYSTCH-UHFFFAOYSA-N
MW437.85 g/mol
LogP4.97
Rot. Bonds4

About N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (PubChem CID 171469096) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
PubChem CID171469096
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC NameN-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
SMILESO=C(NCC1CCC(n2cc3cc(Cl)ccc3n2)CC1)c1cc(F)c(O)c(F)c1F
InChIInChI=1S/C21H19ClF3N3O2/c22-13-3-6-17-12(7-13)10-28(27-17)14-4-1-11(2-5-14)9-26-21(30)15-8-16(23)20(29)19(25)18(15)24/h3,6-8,10-11,14,29H,1-2,4-5,9H2,(H,26,30)
InChIKeyRATNDJRXLYSTCH-UHFFFAOYSA-N
XLogP4.97
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3,5-Dichloro-4-hydroxyphenyl)-indazol-1-ylmethanone
CID 166063504
US20240150334, Example 43
CID 171469092
US20240150334, Example 56
CID 171469118
US20240150334, Example 36
CID 171469287
Hsd17B13-IN-103
CID 171469320
US20240150334, Example 48
CID 171469374
US20240150334, Example 49
CID 171503794
3-Chloro-4-(1-(4-fluoro-3-hydroxyphenyl)-1H-indazol-5-yl)-N-methylbenzamide
CID 163234366
US20240150334, Example 10
CID 171469076
US20240150334, Example 63
CID 171469079
US20240150334, Example 81
CID 171469086
US20240150334, Example 71
CID 171469091

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The IUPAC name of N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (CID 171469096) is N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The canonical SMILES for N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is O=C(NCC1CCC(n2cc3cc(Cl)ccc3n2)CC1)c1cc(F)c(O)c(F)c1F.
What is the InChIKey of N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The InChIKey is RATNDJRXLYSTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c22-13-3-6-17-12(7-13)10-28(27-17)14-4-1-11(2-5-14)9-26-21(30)15-8-16(23)20(29)19(25)18(15)24/h3,6-8,10-11,14,29H,1-2,4-5,9H2,(H,26,30).
What are the key properties of N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide has a molecular weight of 437.85 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloroindazol-2-yl)cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is sourced from PubChem (CID 171469096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).