2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide

C25H22F3N5O2 — CID 171469336

IUPAC2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide
SMILESO=C(NCC1CCC(n2cc3ccc(-c4cncnc4)cc3n2)CC1)c1cc(F)c(O)c(F)c1F
InChIInChI=1S/C25H22F3N5O2/c26-20-8-19(22(27)23(28)24(20)34)25(35)31-9-14-1-5-18(6-2-14)33-12-16-4-3-15(7-21(16)32-33)17-10-29-13-30-11-17/h3-4,7-8,10-14,18,34H,1-2,5-6,9H2,(H,31,35)
InChIKeyXUQULZDFIQQXEF-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.78
Rot. Bonds5

About 2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide

2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide (PubChem CID 171469336) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide
PubChem CID171469336
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide
SMILESO=C(NCC1CCC(n2cc3ccc(-c4cncnc4)cc3n2)CC1)c1cc(F)c(O)c(F)c1F
InChIInChI=1S/C25H22F3N5O2/c26-20-8-19(22(27)23(28)24(20)34)25(35)31-9-14-1-5-18(6-2-14)33-12-16-4-3-15(7-21(16)32-33)17-10-29-13-30-11-17/h3-4,7-8,10-14,18,34H,1-2,5-6,9H2,(H,31,35)
InChIKeyXUQULZDFIQQXEF-UHFFFAOYSA-N
XLogP4.78
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide?
The IUPAC name of 2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide (CID 171469336) is 2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide?
The canonical SMILES for 2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide is O=C(NCC1CCC(n2cc3ccc(-c4cncnc4)cc3n2)CC1)c1cc(F)c(O)c(F)c1F.
What is the InChIKey of 2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide?
The InChIKey is XUQULZDFIQQXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c26-20-8-19(22(27)23(28)24(20)34)25(35)31-9-14-1-5-18(6-2-14)33-12-16-4-3-15(7-21(16)32-33)17-10-29-13-30-11-17/h3-4,7-8,10-14,18,34H,1-2,5-6,9H2,(H,31,35).
What are the key properties of 2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide?
2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide has a molecular weight of 481.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-4-hydroxy-N-[[4-(6-pyrimidin-5-ylindazol-2-yl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 171469336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).