2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide

C27H29FN2O4 — CID 118336232

IUPAC2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3CO)ccc2OC2CCCCC2)cc1F
InChIInChI=1S/C27H29FN2O4/c1-33-25-11-9-18(14-23(25)28)16-30-27(32)22-15-19(26-20(17-31)6-5-13-29-26)10-12-24(22)34-21-7-3-2-4-8-21/h5-6,9-15,21,31H,2-4,7-8,16-17H2,1H3,(H,30,32)
InChIKeyKNDVNTLJUHFBPP-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.03
Rot. Bonds8

About 2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide

2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide (PubChem CID 118336232) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide
PubChem CID118336232
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3CO)ccc2OC2CCCCC2)cc1F
InChIInChI=1S/C27H29FN2O4/c1-33-25-11-9-18(14-23(25)28)16-30-27(32)22-15-19(26-20(17-31)6-5-13-29-26)10-12-24(22)34-21-7-3-2-4-8-21/h5-6,9-15,21,31H,2-4,7-8,16-17H2,1H3,(H,30,32)
InChIKeyKNDVNTLJUHFBPP-UHFFFAOYSA-N
XLogP5.03
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide?
The IUPAC name of 2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide (CID 118336232) is 2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide is COc1ccc(CNC(=O)c2cc(-c3ncccc3CO)ccc2OC2CCCCC2)cc1F.
What is the InChIKey of 2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide?
The InChIKey is KNDVNTLJUHFBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-33-25-11-9-18(14-23(25)28)16-30-27(32)22-15-19(26-20(17-31)6-5-13-29-26)10-12-24(22)34-21-7-3-2-4-8-21/h5-6,9-15,21,31H,2-4,7-8,16-17H2,1H3,(H,30,32).
What are the key properties of 2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide?
2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide has a molecular weight of 464.54 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118336232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).