N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide

C27H23ClFN3O4 — CID 90062131

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide
SMILESCOc1cc(C(=O)NCC(O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1-c1cccnc1
InChIInChI=1S/C27H23ClFN3O4/c1-35-24-10-9-22(32-26(24)16-6-8-21(29)20(28)12-16)23(33)15-31-27(34)17-5-7-19(25(13-17)36-2)18-4-3-11-30-14-18/h3-14,23,33H,15H2,1-2H3,(H,31,34)
InChIKeyZEDLYHLLHGWIKC-UHFFFAOYSA-N
MW507.95 g/mol
LogP5.08
Rot. Bonds8

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide (PubChem CID 90062131) has the molecular formula C27H23ClFN3O4 and a molecular weight of 507.95 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide
PubChem CID90062131
Molecular FormulaC27H23ClFN3O4
Molecular Weight507.95 g/mol
Exact Mass507.14
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide
SMILESCOc1cc(C(=O)NCC(O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1-c1cccnc1
InChIInChI=1S/C27H23ClFN3O4/c1-35-24-10-9-22(32-26(24)16-6-8-21(29)20(28)12-16)23(33)15-31-27(34)17-5-7-19(25(13-17)36-2)18-4-3-11-30-14-18/h3-14,23,33H,15H2,1-2H3,(H,31,34)
InChIKeyZEDLYHLLHGWIKC-UHFFFAOYSA-N
XLogP5.08
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.95
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide (CID 90062131) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide is COc1cc(C(=O)NCC(O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1-c1cccnc1.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide?
The InChIKey is ZEDLYHLLHGWIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O4/c1-35-24-10-9-22(32-26(24)16-6-8-21(29)20(28)12-16)23(33)15-31-27(34)17-5-7-19(25(13-17)36-2)18-4-3-11-30-14-18/h3-14,23,33H,15H2,1-2H3,(H,31,34).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide has a molecular weight of 507.95 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-pyridin-3-ylbenzamide is sourced from PubChem (CID 90062131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).