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

C27H28ClFN2O4 — CID 123874998

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1CCO
InChIInChI=1S/C27H28ClFN2O4/c1-34-24-10-9-23(31-26(24)18-7-8-22(29)21(28)13-18)20(16-3-4-16)15-30-27(33)19-6-5-17(11-12-32)25(14-19)35-2/h5-10,13-14,16,20,32H,3-4,11-12,15H2,1-2H3,(H,30,33)
InChIKeyUEDNRXHSEMCWHL-UHFFFAOYSA-N
MW498.98 g/mol
LogP5.02
Rot. Bonds10

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

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide (PubChem CID 123874998) has the molecular formula C27H28ClFN2O4 and a molecular weight of 498.98 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide
PubChem CID123874998
Molecular FormulaC27H28ClFN2O4
Molecular Weight498.98 g/mol
Exact Mass498.17
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1CCO
InChIInChI=1S/C27H28ClFN2O4/c1-34-24-10-9-23(31-26(24)18-7-8-22(29)21(28)13-18)20(16-3-4-16)15-30-27(33)19-6-5-17(11-12-32)25(14-19)35-2/h5-10,13-14,16,20,32H,3-4,11-12,15H2,1-2H3,(H,30,33)
InChIKeyUEDNRXHSEMCWHL-UHFFFAOYSA-N
XLogP5.02
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.98
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide (CID 123874998) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide is COc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1CCO.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide?
The InChIKey is UEDNRXHSEMCWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O4/c1-34-24-10-9-23(31-26(24)18-7-8-22(29)21(28)13-18)20(16-3-4-16)15-30-27(33)19-6-5-17(11-12-32)25(14-19)35-2/h5-10,13-14,16,20,32H,3-4,11-12,15H2,1-2H3,(H,30,33).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide has a molecular weight of 498.98 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethyl]-4-(2-hydroxyethyl)-3-methoxybenzamide is sourced from PubChem (CID 123874998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).