3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide

C25H28FN3O3 — CID 137404592

IUPAC3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESCOc1c(C(=O)N[C@@H]2CCCC[C@H]2O)cc(Cc2ccc(-n3cccn3)cc2)c(C)c1F
InChIInChI=1S/C25H28FN3O3/c1-16-18(14-17-8-10-19(11-9-17)29-13-5-12-27-29)15-20(24(32-2)23(16)26)25(31)28-21-6-3-4-7-22(21)30/h5,8-13,15,21-22,30H,3-4,6-7,14H2,1-2H3,(H,28,31)/t21-,22-/m1/s1
InChIKeyQFJNSQNZKPMPSM-FGZHOGPDSA-N
MW437.52 g/mol
LogP3.95
Rot. Bonds6

About 3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide

3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide (PubChem CID 137404592) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
PubChem CID137404592
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESCOc1c(C(=O)N[C@@H]2CCCC[C@H]2O)cc(Cc2ccc(-n3cccn3)cc2)c(C)c1F
InChIInChI=1S/C25H28FN3O3/c1-16-18(14-17-8-10-19(11-9-17)29-13-5-12-27-29)15-20(24(32-2)23(16)26)25(31)28-21-6-3-4-7-22(21)30/h5,8-13,15,21-22,30H,3-4,6-7,14H2,1-2H3,(H,28,31)/t21-,22-/m1/s1
InChIKeyQFJNSQNZKPMPSM-FGZHOGPDSA-N
XLogP3.95
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The IUPAC name of 3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide (CID 137404592) is 3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide is COc1c(C(=O)N[C@@H]2CCCC[C@H]2O)cc(Cc2ccc(-n3cccn3)cc2)c(C)c1F.
What is the InChIKey of 3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The InChIKey is QFJNSQNZKPMPSM-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-16-18(14-17-8-10-19(11-9-17)29-13-5-12-27-29)15-20(24(32-2)23(16)26)25(31)28-21-6-3-4-7-22(21)30/h5,8-13,15,21-22,30H,3-4,6-7,14H2,1-2H3,(H,28,31)/t21-,22-/m1/s1.
What are the key properties of 3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide has a molecular weight of 437.52 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 137404592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).