2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide

C25H26ClFN2O4 — CID 86723791

IUPAC2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide
SMILESCOc1ccc(F)c(C(=O)N(CCO)Cc2c(C)cc(C)nc2OCc2ccccc2)c1Cl
InChIInChI=1S/C25H26ClFN2O4/c1-16-13-17(2)28-24(33-15-18-7-5-4-6-8-18)19(16)14-29(11-12-30)25(31)22-20(27)9-10-21(32-3)23(22)26/h4-10,13,30H,11-12,14-15H2,1-3H3
InChIKeyMHQPUCJMSBXLIJ-UHFFFAOYSA-N
MW472.94 g/mol
LogP4.71
Rot. Bonds9

About 2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide

2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide (PubChem CID 86723791) has the molecular formula C25H26ClFN2O4 and a molecular weight of 472.94 g/mol. Its IUPAC name is 2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide
PubChem CID86723791
Molecular FormulaC25H26ClFN2O4
Molecular Weight472.94 g/mol
Exact Mass472.16
IUPAC Name2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide
SMILESCOc1ccc(F)c(C(=O)N(CCO)Cc2c(C)cc(C)nc2OCc2ccccc2)c1Cl
InChIInChI=1S/C25H26ClFN2O4/c1-16-13-17(2)28-24(33-15-18-7-5-4-6-8-18)19(16)14-29(11-12-30)25(31)22-20(27)9-10-21(32-3)23(22)26/h4-10,13,30H,11-12,14-15H2,1-3H3
InChIKeyMHQPUCJMSBXLIJ-UHFFFAOYSA-N
XLogP4.71
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide?
The IUPAC name of 2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide (CID 86723791) is 2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide.
What is the SMILES notation for 2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide?
The canonical SMILES for 2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide is COc1ccc(F)c(C(=O)N(CCO)Cc2c(C)cc(C)nc2OCc2ccccc2)c1Cl.
What is the InChIKey of 2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide?
The InChIKey is MHQPUCJMSBXLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O4/c1-16-13-17(2)28-24(33-15-18-7-5-4-6-8-18)19(16)14-29(11-12-30)25(31)22-20(27)9-10-21(32-3)23(22)26/h4-10,13,30H,11-12,14-15H2,1-3H3.
What are the key properties of 2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide?
2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide has a molecular weight of 472.94 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-6-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide is sourced from PubChem (CID 86723791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).