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

C26H24F4N2O6 — CID 90062004

IUPACN-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO
InChIInChI=1S/C26H24F4N2O6/c1-14(31-25(35)16-5-8-20(38-11-10-33)22(13-16)37-3)24(34)19-7-9-21(36-2)23(32-19)15-4-6-18(27)17(12-15)26(28,29)30/h4-9,12-14,33H,10-11H2,1-3H3,(H,31,35)/t14-/m0/s1
InChIKeyFMLFNNHPFOALLP-AWEZNQCLSA-N
MW536.48 g/mol
LogP4.30
Rot. Bonds10

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

N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90062004) has the molecular formula C26H24F4N2O6 and a molecular weight of 536.48 g/mol. Its IUPAC name is N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90062004
Molecular FormulaC26H24F4N2O6
Molecular Weight536.48 g/mol
Exact Mass536.16
IUPAC NameN-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO
InChIInChI=1S/C26H24F4N2O6/c1-14(31-25(35)16-5-8-20(38-11-10-33)22(13-16)37-3)24(34)19-7-9-21(36-2)23(32-19)15-4-6-18(27)17(12-15)26(28,29)30/h4-9,12-14,33H,10-11H2,1-3H3,(H,31,35)/t14-/m0/s1
InChIKeyFMLFNNHPFOALLP-AWEZNQCLSA-N
XLogP4.30
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90062004) is N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)N[C@@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.
What is the InChIKey of N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is FMLFNNHPFOALLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H24F4N2O6/c1-14(31-25(35)16-5-8-20(38-11-10-33)22(13-16)37-3)24(34)19-7-9-21(36-2)23(32-19)15-4-6-18(27)17(12-15)26(28,29)30/h4-9,12-14,33H,10-11H2,1-3H3,(H,31,35)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 536.48 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90062004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).