N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C27H28ClFN2O5 — CID 90061684

IUPACN-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cc(C(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
InChIInChI=1S/C27H28ClFN2O5/c1-27(2,3)18-13-21(16-5-7-20(29)19(28)11-16)31-22(14-18)23(33)15-30-26(34)17-6-8-24(36-10-9-32)25(12-17)35-4/h5-8,11-14,32H,9-10,15H2,1-4H3,(H,30,34)
InChIKeyINRYWJAJRKKNQY-UHFFFAOYSA-N
MW514.98 g/mol
LogP4.83
Rot. Bonds9

About N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061684) has the molecular formula C27H28ClFN2O5 and a molecular weight of 514.98 g/mol. Its IUPAC name is N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90061684
Molecular FormulaC27H28ClFN2O5
Molecular Weight514.98 g/mol
Exact Mass514.17
IUPAC NameN-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2cc(C(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
InChIInChI=1S/C27H28ClFN2O5/c1-27(2,3)18-13-21(16-5-7-20(29)19(28)11-16)31-22(14-18)23(33)15-30-26(34)17-6-8-24(36-10-9-32)25(12-17)35-4/h5-8,11-14,32H,9-10,15H2,1-4H3,(H,30,34)
InChIKeyINRYWJAJRKKNQY-UHFFFAOYSA-N
XLogP4.83
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.98
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061684) is N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2cc(C(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO.
What is the InChIKey of N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is INRYWJAJRKKNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O5/c1-27(2,3)18-13-21(16-5-7-20(29)19(28)11-16)31-22(14-18)23(33)15-30-26(34)17-6-8-24(36-10-9-32)25(12-17)35-4/h5-8,11-14,32H,9-10,15H2,1-4H3,(H,30,34).
What are the key properties of N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 514.98 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).