N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C27H26F4N2O7 — CID 90061953

IUPACN-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(CCO)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO
InChIInChI=1S/C27H26F4N2O7/c1-38-22-8-6-19(32-24(22)15-3-5-18(28)17(13-15)27(29,30)31)25(36)20(9-10-34)33-26(37)16-4-7-21(40-12-11-35)23(14-16)39-2/h3-8,13-14,20,34-35H,9-12H2,1-2H3,(H,33,37)
InChIKeyNUWSNFUWELYFKO-UHFFFAOYSA-N
MW566.50 g/mol
LogP3.66
Rot. Bonds12

About N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061953) has the molecular formula C27H26F4N2O7 and a molecular weight of 566.50 g/mol. Its IUPAC name is N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90061953
Molecular FormulaC27H26F4N2O7
Molecular Weight566.50 g/mol
Exact Mass566.17
IUPAC NameN-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(CCO)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO
InChIInChI=1S/C27H26F4N2O7/c1-38-22-8-6-19(32-24(22)15-3-5-18(28)17(13-15)27(29,30)31)25(36)20(9-10-34)33-26(37)16-4-7-21(40-12-11-35)23(14-16)39-2/h3-8,13-14,20,34-35H,9-12H2,1-2H3,(H,33,37)
InChIKeyNUWSNFUWELYFKO-UHFFFAOYSA-N
XLogP3.66
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061953) is N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NC(CCO)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.
What is the InChIKey of N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is NUWSNFUWELYFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O7/c1-38-22-8-6-19(32-24(22)15-3-5-18(28)17(13-15)27(29,30)31)25(36)20(9-10-34)33-26(37)16-4-7-21(40-12-11-35)23(14-16)39-2/h3-8,13-14,20,34-35H,9-12H2,1-2H3,(H,33,37).
What are the key properties of N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 566.50 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-hydroxy-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).