N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C25H22ClF3N2O6 — CID 90062220

IUPACN-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(Cl)c(C(F)(F)F)c3)n2)ccc1OCCO
InChIInChI=1S/C25H22ClF3N2O6/c1-35-21-8-6-18(31-23(21)14-3-5-17(26)16(11-14)25(27,28)29)19(33)13-30-24(34)15-4-7-20(37-10-9-32)22(12-15)36-2/h3-8,11-12,32H,9-10,13H2,1-2H3,(H,30,34)
InChIKeyWPHRHZISOFUDCW-UHFFFAOYSA-N
MW538.91 g/mol
LogP4.42
Rot. Bonds10

About N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90062220) has the molecular formula C25H22ClF3N2O6 and a molecular weight of 538.91 g/mol. Its IUPAC name is N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90062220
Molecular FormulaC25H22ClF3N2O6
Molecular Weight538.91 g/mol
Exact Mass538.11
IUPAC NameN-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(Cl)c(C(F)(F)F)c3)n2)ccc1OCCO
InChIInChI=1S/C25H22ClF3N2O6/c1-35-21-8-6-18(31-23(21)14-3-5-17(26)16(11-14)25(27,28)29)19(33)13-30-24(34)15-4-7-20(37-10-9-32)22(12-15)36-2/h3-8,11-12,32H,9-10,13H2,1-2H3,(H,30,34)
InChIKeyWPHRHZISOFUDCW-UHFFFAOYSA-N
XLogP4.42
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.91
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90062220) is N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2ccc(OC)c(-c3ccc(Cl)c(C(F)(F)F)c3)n2)ccc1OCCO.
What is the InChIKey of N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is WPHRHZISOFUDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O6/c1-35-21-8-6-18(31-23(21)14-3-5-17(26)16(11-14)25(27,28)29)19(33)13-30-24(34)15-4-7-20(37-10-9-32)22(12-15)36-2/h3-8,11-12,32H,9-10,13H2,1-2H3,(H,30,34).
What are the key properties of N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 538.91 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90062220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).