N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

C34H43F3N6O2 — CID 171767517

IUPACN-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
SMILESO=C(NCC1CCC(n2cc3ccc(N4CCN(C5CCC6(CCNC6)CC5)CC4)cc3n2)CC1)c1cc(F)c(O)c(F)c1F
InChIInChI=1S/C34H43F3N6O2/c35-28-18-27(30(36)31(37)32(28)44)33(45)39-19-22-1-4-25(5-2-22)43-20-23-3-6-26(17-29(23)40-43)42-15-13-41(14-16-42)24-7-9-34(10-8-24)11-12-38-21-34/h3,6,17-18,20,22,24-25,38,44H,1-2,4-5,7-16,19,21H2,(H,39,45)
InChIKeyHVCKTFKFHXOSET-UHFFFAOYSA-N
MW624.75 g/mol
LogP5.36
Rot. Bonds6

About N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (PubChem CID 171767517) has the molecular formula C34H43F3N6O2 and a molecular weight of 624.75 g/mol. Its IUPAC name is N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
PubChem CID171767517
Molecular FormulaC34H43F3N6O2
Molecular Weight624.75 g/mol
Exact Mass624.34
IUPAC NameN-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
SMILESO=C(NCC1CCC(n2cc3ccc(N4CCN(C5CCC6(CCNC6)CC5)CC4)cc3n2)CC1)c1cc(F)c(O)c(F)c1F
InChIInChI=1S/C34H43F3N6O2/c35-28-18-27(30(36)31(37)32(28)44)33(45)39-19-22-1-4-25(5-2-22)43-20-23-3-6-26(17-29(23)40-43)42-15-13-41(14-16-42)24-7-9-34(10-8-24)11-12-38-21-34/h3,6,17-18,20,22,24-25,38,44H,1-2,4-5,7-16,19,21H2,(H,39,45)
InChIKeyHVCKTFKFHXOSET-UHFFFAOYSA-N
XLogP5.36
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The IUPAC name of N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (CID 171767517) is N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The canonical SMILES for N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is O=C(NCC1CCC(n2cc3ccc(N4CCN(C5CCC6(CCNC6)CC5)CC4)cc3n2)CC1)c1cc(F)c(O)c(F)c1F.
What is the InChIKey of N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The InChIKey is HVCKTFKFHXOSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N6O2/c35-28-18-27(30(36)31(37)32(28)44)33(45)39-19-22-1-4-25(5-2-22)43-20-23-3-6-26(17-29(23)40-43)42-15-13-41(14-16-42)24-7-9-34(10-8-24)11-12-38-21-34/h3,6,17-18,20,22,24-25,38,44H,1-2,4-5,7-16,19,21H2,(H,39,45).
What are the key properties of N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide has a molecular weight of 624.75 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-[4-(2-azaspiro[4.5]decan-8-yl)piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is sourced from PubChem (CID 171767517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).